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ANALYTICONDISCOVERY-ZINC04200764

 MMsINC code: MMs00029523
Type: Neutral
Formula: C22H32N4O6S
SMILES:   S(=O)(=O)(N1CCN(CC1C(=O)NC(CC1CCCCC1)C(OC)=O)C(=O)c1cccnc1)C
InChI:   InChI=1/C22H32N4O6S/c1-32-22(29)18(13-16-7-4-3-5-8-16)24-20(27)19-15-25(11-12-26(19)33(2,30)31)21(28)17-9-6-10-23-14-17/h6,9-10,14,16,18-19H,3-5,7-8,11-13,15H2,1-2H3,(H,24,27)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.586 g/mol  logS: -3.78354  SlogP: 0.7958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192728  Sterimol/B1: 2.11407  Sterimol/B2: 2.84976  Sterimol/B3: 6.81401
  Sterimol/B4: 10.9238  Sterimol/L: 15.5833 
 
 Surface and Volume Properties
  Accessible surface: 721.538  Positive charged surface: 548.27  Negative charged surface: 173.269  Volume: 435.625
  Hydrophobic surface: 600.146  Hydrophilic surface: 121.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.