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CHEMBRIDGE-ZINC04984847

 MMsINC code: MMs00819413
Type: Neutral
Formula: C8H5IN2O2S
SMILES:   Ic1oc(cc1)\C=C\1/SC(NC/1=O)=N
InChI:   InChI=1/C8H5IN2O2S/c9-6-2-1-4(13-6)3-5-7(12)11-8(10)14-5/h1-3H,(H2,10,11,12)/b5-3-

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Potential Energy
Epot(MMFF94)=-1.52741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.11 g/mol  logS: -4.34577  SlogP: 2.02287  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.75919e-07  Sterimol/B1: 2.35532  Sterimol/B2: 2.36068  Sterimol/B3: 3.30041
  Sterimol/B4: 6.56315  Sterimol/L: 11.9988 
 
 Surface and Volume Properties
  Accessible surface: 411.639  Positive charged surface: 158.42  Negative charged surface: 253.219  Volume: 197.875
  Hydrophobic surface: 232.854  Hydrophilic surface: 178.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.