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NIH-ZINC02865667

 MMsINC code: MMs02524535
Type: Ionized
Formula: C15H16NO4S-
SMILES:   S(=O)(=O)(NCCCC(=O)[O-])c1cc2c(cc(cc2)C)cc1
InChI:   InChI=1/C15H17NO4S/c1-11-4-5-13-10-14(7-6-12(13)9-11)21(19,20)16-8-2-3-15(17)18/h4-7,9-10,16H,2-3,8H2,1H3,(H,17,18)/p-1

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Potential Energy
Epot(MMFF94)=14.3326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.362 g/mol  logS: -3.91464  SlogP: 0.95662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118044  Sterimol/B1: 3.61519  Sterimol/B2: 3.98102  Sterimol/B3: 4.34113
  Sterimol/B4: 7.13738  Sterimol/L: 15.9298 
 
 Surface and Volume Properties
  Accessible surface: 542.145  Positive charged surface: 278.238  Negative charged surface: 253.896  Volume: 278.625
  Hydrophobic surface: 358.455  Hydrophilic surface: 183.69
 
 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:


MMs02524534
NIH-ZINC02865667