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ASINEX-ZINC00084447

 MMsINC code: MMs00071963
Type: Ionized
Formula: C14H14NO4S-
SMILES:   S(=O)(=O)(NC(CC)C(=O)[O-])c1cc2c(cc1)cccc2
InChI:   InChI=1/C14H15NO4S/c1-2-13(14(16)17)15-20(18,19)12-8-7-10-5-3-4-6-11(10)9-12/h3-9,13,15H,2H2,1H3,(H,16,17)/p-1/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=32.8392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.335 g/mol  logS: -3.88601  SlogP: 0.6466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134216  Sterimol/B1: 2.95281  Sterimol/B2: 4.38694  Sterimol/B3: 4.87488
  Sterimol/B4: 5.51832  Sterimol/L: 14.2817 
 
 Surface and Volume Properties
  Accessible surface: 482.254  Positive charged surface: 232.401  Negative charged surface: 241  Volume: 261.375
  Hydrophobic surface: 326.018  Hydrophilic surface: 156.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00071962
ASINEX-ZINC00084447