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ASINEX-ZINC00186557

 MMsINC code: MMs00087670
Type: Ionized
Formula: C12H14NO5S-
SMILES:   S(=O)(=O)(N1CCCC1C(=O)[O-])c1ccc(OC)cc1
InChI:   InChI=1/C12H15NO5S/c1-18-9-4-6-10(7-5-9)19(16,17)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)/p-1/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=49.9629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.312 g/mol  logS: -2.15749  SlogP: -0.4018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16314  Sterimol/B1: 2.8819  Sterimol/B2: 2.98608  Sterimol/B3: 5.11127
  Sterimol/B4: 5.6407  Sterimol/L: 13.5665 
 
 Surface and Volume Properties
  Accessible surface: 458.909  Positive charged surface: 279.343  Negative charged surface: 179.566  Volume: 244.25
  Hydrophobic surface: 332.907  Hydrophilic surface: 126.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00087669
ASINEX-ZINC00186557