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PUBCHEM-ZINC05519635

 MMsINC code: MMs03295733
Type: Neutral
Formula: C10H6N2S2
SMILES:   s1c2c(nc1-c1ncsc1)cccc2
InChI:   InChI=1/C10H6N2S2/c1-2-4-9-7(3-1)12-10(14-9)8-5-13-6-11-8/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.304 g/mol  logS: -3.59408  SlogP: 3.4198  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.35388e-07  Sterimol/B1: 2.18329  Sterimol/B2: 2.18711  Sterimol/B3: 2.99688
  Sterimol/B4: 4.90372  Sterimol/L: 13.4187 
 
 Surface and Volume Properties
  Accessible surface: 398.932  Positive charged surface: 187.194  Negative charged surface: 211.738  Volume: 189.125
  Hydrophobic surface: 315.443  Hydrophilic surface: 83.489
 
 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.