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ASINEX-ZINC00294938

 MMsINC code: MMs00111740
Type: Neutral
Formula: C11H12NO2S+
SMILES:   s1c2c([n+](CCC(O)=O)c1C)cccc2
InChI:   InChI=1/C11H11NO2S/c1-8-12(7-6-11(13)14)9-4-2-3-5-10(9)15-8/h2-5H,6-7H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=21.7172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.288 g/mol  logS: -1.80966  SlogP: 2.23832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721621  Sterimol/B1: 2.29887  Sterimol/B2: 2.72224  Sterimol/B3: 2.94836
  Sterimol/B4: 7.00741  Sterimol/L: 12.3059 
 
 Surface and Volume Properties
  Accessible surface: 411.183  Positive charged surface: 227.754  Negative charged surface: 183.429  Volume: 204.625
  Hydrophobic surface: 302.283  Hydrophilic surface: 108.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00111741
ASINEX-ZINC00294938