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PUBCHEM-ZINC00353782

 MMsINC code: MMs02661448
Type: Neutral
Formula: C13H8INS
SMILES:   Ic1cc(ccc1)-c1sc2c(n1)cccc2
InChI:   InChI=1/C13H8INS/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.184 g/mol  logS: -5.74717  SlogP: 4.5679  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.04336e-07  Sterimol/B1: 2.3567  Sterimol/B2: 2.3593  Sterimol/B3: 4.44101
  Sterimol/B4: 4.92324  Sterimol/L: 14.0844 
 
 Surface and Volume Properties
  Accessible surface: 463.137  Positive charged surface: 181.122  Negative charged surface: 282.015  Volume: 237.625
  Hydrophobic surface: 437.966  Hydrophilic surface: 25.171
 
 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.