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ENAMINE-ZINC03562920

 MMsINC code: MMs01509872
Type: Neutral
Formula: C25H24N4O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)COc1nc(nc2c1cccc2)C)c1cc2c(cc1)cccc
2
InChI:   InChI=1/C25H24N4O4S/c1-18-26-23-9-5-4-8-22(23)25(27-18)33-17-24(30)28-12-14-29(15-13-28)34(31,32)21-11-10-19-6-2-3-7-20(19)16-21/h2-11,16H,12-15,17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.557 g/mol  logS: -6.28955  SlogP: 3.00332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869355  Sterimol/B1: 2.11071  Sterimol/B2: 4.50495  Sterimol/B3: 5.2887
  Sterimol/B4: 8.2792  Sterimol/L: 21.106 
 
 Surface and Volume Properties
  Accessible surface: 757.962  Positive charged surface: 446.608  Negative charged surface: 294.864  Volume: 433.125
  Hydrophobic surface: 630.252  Hydrophilic surface: 127.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.