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CHEMBRIDGE-ZINC00975805

 MMsINC code: MMs00649232
Type: Neutral
Formula: C10H7NO3S
SMILES:   S1\C(=C/c2cc(O)ccc2)\C(=O)NC1=O
InChI:   InChI=1/C10H7NO3S/c12-7-3-1-2-6(4-7)5-8-9(13)11-10(14)15-8/h1-5,12H,(H,11,13,14)/b8-5-

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Potential Energy
Epot(MMFF94)=39.3035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.236 g/mol  logS: -2.72871  SlogP: 1.7161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133957  Sterimol/B1: 2.37416  Sterimol/B2: 2.68423  Sterimol/B3: 3.0883
  Sterimol/B4: 5.34669  Sterimol/L: 11.9926 
 
 Surface and Volume Properties
  Accessible surface: 390.396  Positive charged surface: 189.52  Negative charged surface: 200.876  Volume: 184.5
  Hydrophobic surface: 173.931  Hydrophilic surface: 216.465
 
 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.