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CHEMBRIDGE-ZINC02073164

 MMsINC code: MMs00701446
Type: Neutral
Formula: C29H25N3O3S
SMILES:   S(CC(=O)Nc1ccccc1OC)c1nc(cc(-c2ccccc2)c1C#N)-c1ccc(OCC)cc1
InChI:   InChI=1/C29H25N3O3S/c1-3-35-22-15-13-21(14-16-22)26-17-23(20-9-5-4-6-10-20)24(18-30)29(32-26)36-19-28(33)31-25-11-7-8-12-27(25)34-2/h4-17H,3,19H2,1-2H3,(H,31,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.603 g/mol  logS: -9.05629  SlogP: 6.42538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264397  Sterimol/B1: 1.969  Sterimol/B2: 2.66263  Sterimol/B3: 4.03178
  Sterimol/B4: 14.9488  Sterimol/L: 19.6419 
 
 Surface and Volume Properties
  Accessible surface: 836.514  Positive charged surface: 496.664  Negative charged surface: 330.618  Volume: 476.75
  Hydrophobic surface: 661.556  Hydrophilic surface: 174.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.