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PUBCHEM-ZINC06474694

 MMsINC code: MMs03754619
Type: Neutral
Formula: C14H11N3S2
SMILES:   S(C(=S)c1ccccc1)Cn1nnc2c1cccc2
InChI:   InChI=1/C14H11N3S2/c18-14(11-6-2-1-3-7-11)19-10-17-13-9-5-4-8-12(13)15-16-17/h1-9H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.395 g/mol  logS: -5.15654  SlogP: 3.7641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774091  Sterimol/B1: 2.5519  Sterimol/B2: 4.11661  Sterimol/B3: 4.31647
  Sterimol/B4: 5.92787  Sterimol/L: 15.7199 
 
 Surface and Volume Properties
  Accessible surface: 504.109  Positive charged surface: 215.365  Negative charged surface: 288.744  Volume: 260.875
  Hydrophobic surface: 355.781  Hydrophilic surface: 148.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.