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CHEMBRIDGE-ZINC00464518

 MMsINC code: MMs00624222
Type: Neutral
Formula: C9H7IN2OS
SMILES:   Ic1ccc(NC=2SCC(=O)N=2)cc1
InChI:   InChI=1/C9H7IN2OS/c10-6-1-3-7(4-2-6)11-9-12-8(13)5-14-9/h1-4H,5H2,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=30.2845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.138 g/mol  logS: -4.25725  SlogP: 2.3325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314968  Sterimol/B1: 2.11407  Sterimol/B2: 3.13282  Sterimol/B3: 3.44556
  Sterimol/B4: 4.56685  Sterimol/L: 13.4828 
 
 Surface and Volume Properties
  Accessible surface: 416.986  Positive charged surface: 170.214  Negative charged surface: 246.772  Volume: 202.5
  Hydrophobic surface: 283.511  Hydrophilic surface: 133.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.