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NCID-ZINC01667547

 MMsINC code: MMs02303700
Type: Neutral
Formula: C4H2INO2S
SMILES:   Ic1sc([N+](=O)[O-])cc1
InChI:   InChI=1/C4H2INO2S/c5-3-1-2-4(9-3)6(7)8/h1-2H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.035 g/mol  logS: -3.4429  SlogP: 2.2609  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.8971e-07  Sterimol/B1: 2.3559  Sterimol/B2: 2.3601  Sterimol/B3: 2.4599
  Sterimol/B4: 4.69453  Sterimol/L: 10.8007 
 
 Surface and Volume Properties
  Accessible surface: 315.618  Positive charged surface: 56.0889  Negative charged surface: 259.53  Volume: 133
  Hydrophobic surface: 231.154  Hydrophilic surface: 84.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.