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PUBCHEM-ZINC00348881

 MMsINC code: MMs02660896
Type: Neutral
Formula: C7H4INS
SMILES:   Ic1sc2c(n1)cccc2
InChI:   InChI=1/C7H4INS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.086 g/mol  logS: -3.66325  SlogP: 2.9009  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.62121e-07  Sterimol/B1: 2.35587  Sterimol/B2: 2.36013  Sterimol/B3: 3.11319
  Sterimol/B4: 4.76111  Sterimol/L: 11.6311 
 
 Surface and Volume Properties
  Accessible surface: 348.228  Positive charged surface: 108.086  Negative charged surface: 240.142  Volume: 157
  Hydrophobic surface: 318.021  Hydrophilic surface: 30.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.