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NCID-ZINC01665198

 MMsINC code: MMs02301354
Type: Ionized
Formula: C12H16NO4S-
SMILES:   S(=O)(=O)(NC(CC)(CC)C(=O)[O-])c1ccccc1
InChI:   InChI=1/C12H17NO4S/c1-3-12(4-2,11(14)15)13-18(16,17)10-8-6-5-7-9-10/h5-9,13H,3-4H2,1-2H3,(H,14,15)/p-1

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Potential Energy
Epot(MMFF94)=35.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.329 g/mol  logS: -2.53711  SlogP: 0.2736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209548  Sterimol/B1: 2.77854  Sterimol/B2: 2.8912  Sterimol/B3: 5.76782
  Sterimol/B4: 5.79654  Sterimol/L: 12.3313 
 
 Surface and Volume Properties
  Accessible surface: 441.917  Positive charged surface: 233.17  Negative charged surface: 208.747  Volume: 245.125
  Hydrophobic surface: 291.907  Hydrophilic surface: 150.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02301353
NCID-ZINC01665198