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PUBCHEM-ZINC01176033

 MMsINC code: MMs02783554
Type: Neutral
Formula: C14H9IN2O2S
SMILES:   Ic1ccc(-n2cccc2\C=C\2/SC(=O)NC/2=O)cc1
InChI:   InChI=1/C14H9IN2O2S/c15-9-3-5-10(6-4-9)17-7-1-2-11(17)8-12-13(18)16-14(19)20-12/h1-8H,(H,16,18,19)/b12-8-

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Potential Energy
Epot(MMFF94)=73.9694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.208 g/mol  logS: -4.39619  SlogP: 3.4058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502846  Sterimol/B1: 2.53346  Sterimol/B2: 2.82974  Sterimol/B3: 3.38738
  Sterimol/B4: 8.35058  Sterimol/L: 15.8632 
 
 Surface and Volume Properties
  Accessible surface: 515.078  Positive charged surface: 188.25  Negative charged surface: 326.828  Volume: 271.125
  Hydrophobic surface: 332.553  Hydrophilic surface: 182.525
 
 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.