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ASINEX-ZINC00065904

 MMsINC code: MMs00068116
Type: Ionized
Formula: C13H12NO4S-
SMILES:   S(C1CC(=O)N(CC)C1=O)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C13H13NO4S/c1-2-14-11(15)7-10(12(14)16)19-9-6-4-3-5-8(9)13(17)18/h3-6,10H,2,7H2,1H3,(H,17,18)/p-1/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=22.5584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.308 g/mol  logS: -3.44799  SlogP: 0.2896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518051  Sterimol/B1: 2.67967  Sterimol/B2: 3.40753  Sterimol/B3: 3.58443
  Sterimol/B4: 5.80044  Sterimol/L: 13.6855 
 
 Surface and Volume Properties
  Accessible surface: 473.564  Positive charged surface: 244.594  Negative charged surface: 228.97  Volume: 243.625
  Hydrophobic surface: 289.479  Hydrophilic surface: 184.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00068115
ASINEX-ZINC00065904