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KEYORGANICS-ZINC04110345

 MMsINC code: MMs02124834
Type: Ionized
Formula: C13H14NO4S-
SMILES:   S(=O)(=O)(N1CC2C(C2)C1C(=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C13H15NO4S/c1-8-2-4-10(5-3-8)19(17,18)14-7-9-6-11(9)12(14)13(15)16/h2-5,9,11-12H,6-7H2,1H3,(H,15,16)/p-1/t9-,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=59.7768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.324 g/mol  logS: -2.68076  SlogP: -0.24608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16755  Sterimol/B1: 2.76131  Sterimol/B2: 3.59345  Sterimol/B3: 5.04682
  Sterimol/B4: 5.68513  Sterimol/L: 13.334 
 
 Surface and Volume Properties
  Accessible surface: 465.755  Positive charged surface: 245.086  Negative charged surface: 220.669  Volume: 246.875
  Hydrophobic surface: 312.361  Hydrophilic surface: 153.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02124833
KEYORGANICS-ZINC04110345