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CHEMBRIDGE-ZINC00626277

 MMsINC code: MMs00636751
Type: Neutral
Formula: C26H19N3OS
SMILES:   S(c1ccccc1C(=O)Nc1ccc(cc1)Cc1ccncc1)c1ccccc1C#N
InChI:   InChI=1/C26H19N3OS/c27-18-21-5-1-3-7-24(21)31-25-8-4-2-6-23(25)26(30)29-22-11-9-19(10-12-22)17-20-13-15-28-16-14-20/h1-16H,17H2,(H,29,30)

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Potential Energy
Epot(MMFF94)=133.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.524 g/mol  logS: -7.4093  SlogP: 5.94755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535904  Sterimol/B1: 2.6484  Sterimol/B2: 3.93202  Sterimol/B3: 5.00709
  Sterimol/B4: 7.9534  Sterimol/L: 20.2122 
 
 Surface and Volume Properties
  Accessible surface: 707.04  Positive charged surface: 409.718  Negative charged surface: 297.322  Volume: 410.125
  Hydrophobic surface: 583.499  Hydrophilic surface: 123.541
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.