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PUBCHEM-ZINC01063658

 MMsINC code: MMs02763011
Type: Tautomer
Formula: C10H8N2S
SMILES:   s1ccnc1\N=C/c1ccccc1
InChI:   InChI=1/C10H8N2S/c1-2-4-9(5-3-1)8-12-10-11-6-7-13-10/h1-8H/b12-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.254 g/mol  logS: -2.78099  SlogP: 2.8937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708146  Sterimol/B1: 2.42837  Sterimol/B2: 2.45847  Sterimol/B3: 3.79697
  Sterimol/B4: 6.19749  Sterimol/L: 11.0897 
 
 Surface and Volume Properties
  Accessible surface: 361.371  Positive charged surface: 199.892  Negative charged surface: 161.479  Volume: 176.75
  Hydrophobic surface: 299.278  Hydrophilic surface: 62.093
 
 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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Parent related molecule:


MMs02763010
PUBCHEM-ZINC01063658