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ENAMINE-ZINC03313775

 MMsINC code: MMs01365588
Type: Neutral
Formula: C30H26ClN3O2S
SMILES:   Clc1ccc(NC(=O)CSc2nc3c(cccc3)c(c2)C(=O)\C=C/2\N(c3c(cccc3)C\
2(C)C)C)cc1
InChI:   InChI=1/C30H26ClN3O2S/c1-30(2)23-9-5-7-11-25(23)34(3)27(30)17-26(35)22-16-29(33-24-10-6-4-8-21(22)24)37-18-28(36)32-20-14-12-19(31)13-15-20/h4-17H,18H2,1-3H3,(H,32,36)/b27-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.076 g/mol  logS: -9.22224  SlogP: 7.1132  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0145148  Sterimol/B1: 2.39741  Sterimol/B2: 4.77058  Sterimol/B3: 6.6503
  Sterimol/B4: 6.75885  Sterimol/L: 24.6923 
 
 Surface and Volume Properties
  Accessible surface: 829.206  Positive charged surface: 452.877  Negative charged surface: 371.151  Volume: 489.625
  Hydrophobic surface: 698.584  Hydrophilic surface: 130.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.