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ENAMINE-ZINC03215715

 MMsINC code: MMs01309810
Type: Neutral
Formula: C29H28ClN3O6S
SMILES:   Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(=O)Nc2ccc(S(=O)(=O)N3C
COCC3)cc2)c1C
InChI:   InChI=1/C29H28ClN3O6S/c1-19-25(18-28(34)31-22-7-10-24(11-8-22)40(36,37)32-13-15-39-16-14-32)26-17-23(38-2)9-12-27(26)33(19)29(35)20-3-5-21(30)6-4-20/h3-12,17H,13-16,18H2,1-2H3,(H,31,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 582.077 g/mol  logS: -7.05856  SlogP: 4.50229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454347  Sterimol/B1: 1.969  Sterimol/B2: 3.99258  Sterimol/B3: 4.45336
  Sterimol/B4: 10.8167  Sterimol/L: 24.1368 
 
 Surface and Volume Properties
  Accessible surface: 871.855  Positive charged surface: 515.278  Negative charged surface: 354.627  Volume: 513.125
  Hydrophobic surface: 734.219  Hydrophilic surface: 137.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.