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NCID-ZINC05179853

 MMsINC code: MMs02446235
Type: Neutral
Formula: C10H8N2S2
SMILES:   s1cccc1\C=N/N=C\c1sccc1
InChI:   InChI=1/C10H8N2S2/c1-3-9(13-5-1)7-11-12-8-10-4-2-6-14-10/h1-8H/b11-7-,12-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.32 g/mol  logS: -3.10624  SlogP: 3.2626  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.76947e-07  Sterimol/B1: 2.18495  Sterimol/B2: 2.19048  Sterimol/B3: 3.78133
  Sterimol/B4: 3.82821  Sterimol/L: 14.37 
 
 Surface and Volume Properties
  Accessible surface: 413.179  Positive charged surface: 206.835  Negative charged surface: 206.344  Volume: 202
  Hydrophobic surface: 364.254  Hydrophilic surface: 48.925
 
 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.