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CHEMSTAR-ZINC01415139

 MMsINC code: MMs01078546
Type: Neutral
Formula: C11H8IN3OS2
SMILES:   Ic1ccccc1C(=O)NC(=S)Nc1sccn1
InChI:   InChI=1/C11H8IN3OS2/c12-8-4-2-1-3-7(8)9(16)14-10(17)15-11-13-5-6-18-11/h1-6H,(H2,13,14,15,16,17)

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Potential Energy
Epot(MMFF94)=154.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.241 g/mol  logS: -5.28125  SlogP: 2.8745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000430221  Sterimol/B1: 2.32582  Sterimol/B2: 2.48162  Sterimol/B3: 2.53485
  Sterimol/B4: 7.10131  Sterimol/L: 15.7682 
 
 Surface and Volume Properties
  Accessible surface: 485.764  Positive charged surface: 217.14  Negative charged surface: 268.625  Volume: 254
  Hydrophobic surface: 364.921  Hydrophilic surface: 120.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.