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CHEMBRIDGE-ZINC02030847

 MMsINC code: MMs00700762
Type: Neutral
Formula: C30H20N2S2
SMILES:   s1cc(nc1-c1scc(n1)-c1ccc(cc1)-c1ccccc1)-c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C30H20N2S2/c1-3-7-21(8-4-1)23-11-15-25(16-12-23)27-19-33-29(31-27)30-32-28(20-34-30)26-17-13-24(14-18-26)22-9-5-2-6-10-22/h1-20H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.636 g/mol  logS: -11.7122  SlogP: 8.9346  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.38747e-07  Sterimol/B1: 2.18329  Sterimol/B2: 2.19089  Sterimol/B3: 4.01219
  Sterimol/B4: 5.34692  Sterimol/L: 27.2384 
 
 Surface and Volume Properties
  Accessible surface: 790.754  Positive charged surface: 321.79  Negative charged surface: 446.821  Volume: 453.25
  Hydrophobic surface: 764.215  Hydrophilic surface: 26.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.