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ENAMINE-ZINC01093756

 MMsINC code: MMs01238038
Type: Neutral
Formula: C10H7NO3S
SMILES:   S1\C(=C/c2ccc(O)cc2)\C(=O)NC1=O
InChI:   InChI=1/C10H7NO3S/c12-7-3-1-6(2-4-7)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)=40.5687 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: 0.0141267  Sterimol/B1: 2.41999  Sterimol/B2: 2.54639  Sterimol/B3: 2.60502
  Sterimol/B4: 5.49681  Sterimol/L: 12.5275 
 
 Surface and Volume Properties
  Accessible surface: 392.217  Positive charged surface: 189.183  Negative charged surface: 203.034  Volume: 184.25
  Hydrophobic surface: 175.121  Hydrophilic surface: 217.096
 
 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.