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CHEMDIV-ZINC04670249

 MMsINC code: MMs00940999
Type: Ionized
Formula: C17H18NO4S-
SMILES:   S(=O)(=O)(NCc1ccc(cc1)C(=O)[O-])c1c(cc(cc1C)C)C
InChI:   InChI=1/C17H19NO4S/c1-11-8-12(2)16(13(3)9-11)23(21,22)18-10-14-4-6-15(7-5-14)17(19)20/h4-9,18H,10H2,1-3H3,(H,19,20)/p-1

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Potential Energy
Epot(MMFF94)=29.3809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.4 g/mol  logS: -4.01547  SlogP: 1.72026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192865  Sterimol/B1: 2.15764  Sterimol/B2: 3.26898  Sterimol/B3: 5.19862
  Sterimol/B4: 8.26038  Sterimol/L: 14.1825 
 
 Surface and Volume Properties
  Accessible surface: 541.029  Positive charged surface: 279.667  Negative charged surface: 261.362  Volume: 307.125
  Hydrophobic surface: 379.175  Hydrophilic surface: 161.854
 
 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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MMs00940998
CHEMDIV-ZINC04670249