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CHEMBRIDGE-ZINC02871080

 MMsINC code: MMs00730267
Type: Neutral
Formula: C10H10NO2S+
SMILES:   s1c2c([n+](c1)CC(OC)=O)cccc2
InChI:   InChI=1/C10H10NO2S/c1-13-10(12)6-11-7-14-9-5-3-2-4-8(9)11/h2-5,7H,6H2,1H3/q+1

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Potential Energy
Epot(MMFF94)=38.8615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.261 g/mol  logS: -2.34778  SlogP: 1.6282  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0943505  Sterimol/B1: 2.3109  Sterimol/B2: 3.32873  Sterimol/B3: 3.95344
  Sterimol/B4: 5.71145  Sterimol/L: 12.3163 
 
 Surface and Volume Properties
  Accessible surface: 398.832  Positive charged surface: 255.987  Negative charged surface: 142.845  Volume: 190.125
  Hydrophobic surface: 334.903  Hydrophilic surface: 63.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.