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ANALYTICONDISCOVERY-ZINC04151713

MMsINC code: MMs00029484

Type: Neutral
Formula: C25H32N4O7S
SMILES:   S(=O)(=O)(N1CCC(NC(=O)c2ccncc2)CC1C(=O)NC(C(C)C)C(OC)=O)c1cc
c(OC)cc1
InChI:   InChI=1/C25H32N4O7S/c1-16(2)22(25(32)36-4)28-24(31)21-15-18(27-23(30)17-9-12-26-13-10-17)11-14-29(21)37(33,34)20-7-5-19(35-3)6-8-20/h5-10,12-13,16,18,21-22H,11,14-15H2,1-4H3,(H,27,30)(H,28,31)/t18-,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=134.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.618 g/mol  logS: -3.89502  SlogP: 1.3557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150096  Sterimol/B1: 2.34722  Sterimol/B2: 4.13555  Sterimol/B3: 7.65587
  Sterimol/B4: 10.053  Sterimol/L: 18.1393 
 
 Surface and Volume Properties
  Accessible surface: 792.756  Positive charged surface: 559.879  Negative charged surface: 232.877  Volume: 481.875
  Hydrophobic surface: 619.283  Hydrophilic surface: 173.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.