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PUBCHEM-ZINC02532486

 MMsINC code: MMs02895945
Type: Neutral
Formula: C14H11NS2
SMILES:   S(Cc1ccccc1)c1ccc(N=C=S)cc1
InChI:   InChI=1/C14H11NS2/c16-11-15-13-6-8-14(9-7-13)17-10-12-4-2-1-3-5-12/h1-9H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.381 g/mol  logS: -5.35777  SlogP: 4.9796  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0646092  Sterimol/B1: 3.6172  Sterimol/B2: 3.61777  Sterimol/B3: 4.48536
  Sterimol/B4: 5.03344  Sterimol/L: 16.3669 
 
 Surface and Volume Properties
  Accessible surface: 492.38  Positive charged surface: 218.613  Negative charged surface: 273.767  Volume: 246.25
  Hydrophobic surface: 339.475  Hydrophilic surface: 152.905
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.