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ASINEX-ZINC00266945

 MMsINC code: MMs00103329
Type: Ionized
Formula: C10H11O5S-
SMILES:   S(=O)(=O)(CCC(=O)[O-])c1ccc(OC)cc1
InChI:   InChI=1/C10H12O5S/c1-15-8-2-4-9(5-3-8)16(13,14)7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)/p-1

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Potential Energy
Epot(MMFF94)=29.4636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.259 g/mol  logS: -1.71416  SlogP: -0.3911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089896  Sterimol/B1: 2.63842  Sterimol/B2: 3.29772  Sterimol/B3: 4.58212
  Sterimol/B4: 4.82013  Sterimol/L: 14.8928 
 
 Surface and Volume Properties
  Accessible surface: 434.968  Positive charged surface: 235.973  Negative charged surface: 198.994  Volume: 207.25
  Hydrophobic surface: 269.653  Hydrophilic surface: 165.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00103328
ASINEX-ZINC00266945