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ASINEX-ZINC00054520

 MMsINC code: MMs00066076
Type: Ionized
Formula: C11H10NO2S-
SMILES:   s1cccc1-c1[nH]c(cc1)CCC(=O)[O-]
InChI:   InChI=1/C11H11NO2S/c13-11(14)6-4-8-3-5-9(12-8)10-2-1-7-15-10/h1-3,5,7,12H,4,6H2,(H,13,14)/p-1

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Potential Energy
Epot(MMFF94)=7.52915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.272 g/mol  logS: -2.17199  SlogP: 1.42567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406032  Sterimol/B1: 2.97713  Sterimol/B2: 3.17624  Sterimol/B3: 3.65054
  Sterimol/B4: 4.64803  Sterimol/L: 14.1412 
 
 Surface and Volume Properties
  Accessible surface: 426.372  Positive charged surface: 202.008  Negative charged surface: 224.365  Volume: 203.25
  Hydrophobic surface: 314.086  Hydrophilic surface: 112.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs00066075
ASINEX-ZINC00054520