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CHEMBRIDGE-ZINC02955896

 MMsINC code: MMs00743439
Type: Neutral
Formula: C23H17N3O2S2
SMILES:   s1c2c(nc1-c1cc(NC(=S)NC(=O)\C=C\c3ccccc3)ccc1O)cccc2
InChI:   InChI=1/C23H17N3O2S2/c27-19-12-11-16(14-17(19)22-25-18-8-4-5-9-20(18)30-22)24-23(29)26-21(28)13-10-15-6-2-1-3-7-15/h1-14,27H,(H2,24,26,28,29)/b13-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.54 g/mol  logS: -8.333  SlogP: 5.1953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120126  Sterimol/B1: 2.65406  Sterimol/B2: 3.92051  Sterimol/B3: 5.0665
  Sterimol/B4: 7.33548  Sterimol/L: 22.1005 
 
 Surface and Volume Properties
  Accessible surface: 706.689  Positive charged surface: 369.006  Negative charged surface: 337.684  Volume: 390.125
  Hydrophobic surface: 533.696  Hydrophilic surface: 172.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.