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CHEMDIV-ZINC00248390

 MMsINC code: MMs00846000
Type: Neutral
Formula: C8H6INS
SMILES:   Ic1cc2nc(sc2cc1)C
InChI:   InChI=1/C8H6INS/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.113 g/mol  logS: -3.0538  SlogP: 3.20932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013384  Sterimol/B1: 2.35909  Sterimol/B2: 2.51201  Sterimol/B3: 4.09638
  Sterimol/B4: 4.21579  Sterimol/L: 12.12 
 
 Surface and Volume Properties
  Accessible surface: 374.849  Positive charged surface: 144.485  Negative charged surface: 230.364  Volume: 172.875
  Hydrophobic surface: 351.823  Hydrophilic surface: 23.026
 
 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.