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PUBCHEM-ZINC00017086

 MMsINC code: MMs02626679
Type: Neutral
Formula: C9H7IN2S
SMILES:   Ic1c2cc(sc2ccc1)C(N)=N
InChI:   InChI=1/C9H7IN2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H3,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.139 g/mol  logS: -4.48263  SlogP: 2.78997  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.0827e-07  Sterimol/B1: 2.35715  Sterimol/B2: 2.35885  Sterimol/B3: 3.34182
  Sterimol/B4: 6.43568  Sterimol/L: 11.813 
 
 Surface and Volume Properties
  Accessible surface: 396.855  Positive charged surface: 151.336  Negative charged surface: 239.983  Volume: 197.125
  Hydrophobic surface: 278.421  Hydrophilic surface: 118.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs02626680
PUBCHEM-ZINC00017086