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ASINEX-ZINC00294938

 MMsINC code: MMs00111741
Type: Ionized
Formula: C11H11NO2S
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

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.1562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.28 g/mol  logS: -2.07011  SlogP: 0.90362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077483  Sterimol/B1: 2.51852  Sterimol/B2: 2.7651  Sterimol/B3: 3.07487
  Sterimol/B4: 7.22959  Sterimol/L: 11.4817 
 
 Surface and Volume Properties
  Accessible surface: 408.29  Positive charged surface: 206.407  Negative charged surface: 201.882  Volume: 202.25
  Hydrophobic surface: 303.523  Hydrophilic surface: 104.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs00111740
ASINEX-ZINC00294938