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NCID-ZINC05179849

 MMsINC code: MMs02446231
Type: Neutral
Formula: C10H8N2S2
SMILES:   s1cc(cc1)\C=N\N=C/c1ccsc1
InChI:   InChI=1/C10H8N2S2/c1-3-13-7-9(1)5-11-12-6-10-2-4-14-8-10/h1-8H/b11-5-,12-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.32 g/mol  logS: -2.8004  SlogP: 3.2626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000490115  Sterimol/B1: 2.24923  Sterimol/B2: 2.30063  Sterimol/B3: 3.49412
  Sterimol/B4: 4.92238  Sterimol/L: 13.1953 
 
 Surface and Volume Properties
  Accessible surface: 406.654  Positive charged surface: 161.593  Negative charged surface: 245.061  Volume: 199.5
  Hydrophobic surface: 346.551  Hydrophilic surface: 60.103
 
 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.