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ASINEX-ZINC00370076

 MMsINC code: MMs00125432
Type: Neutral
Formula: C10H11INS+
SMILES:   Ic1cc2sc([n+](c2cc1)CC)C
InChI:   InChI=1/C10H11INS/c1-3-12-7(2)13-10-6-8(11)4-5-9(10)12/h4-6H,3H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.175 g/mol  logS: -3.25063  SlogP: 3.38812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068375  Sterimol/B1: 2.09793  Sterimol/B2: 2.34864  Sterimol/B3: 3.41922
  Sterimol/B4: 6.3467  Sterimol/L: 12.5814 
 
 Surface and Volume Properties
  Accessible surface: 411.929  Positive charged surface: 186.873  Negative charged surface: 225.056  Volume: 210.375
  Hydrophobic surface: 375.878  Hydrophilic surface: 36.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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.