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CHEMDIV-ZINC03045423

 MMsINC code: MMs00907614
Type: Ionized
Formula: C18H16NO5S-
SMILES:   S(=O)(=O)(NCc1ccc(cc1)C)c1cc2c(oc(C(=O)[O-])c2C)cc1
InChI:   InChI=1/C18H17NO5S/c1-11-3-5-13(6-4-11)10-19-25(22,23)14-7-8-16-15(9-14)12(2)17(24-16)18(20)21/h3-9,19H,10H2,1-2H3,(H,20,21)/p-1

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Potential Energy
Epot(MMFF94)=26.1085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.394 g/mol  logS: -5.45325  SlogP: 2.15804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111443  Sterimol/B1: 2.85974  Sterimol/B2: 4.41397  Sterimol/B3: 4.51563
  Sterimol/B4: 7.52429  Sterimol/L: 16.9905 
 
 Surface and Volume Properties
  Accessible surface: 598.069  Positive charged surface: 285.717  Negative charged surface: 306.824  Volume: 320.25
  Hydrophobic surface: 416.054  Hydrophilic surface: 182.015
 
 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:


MMs00907613
CHEMDIV-ZINC03045423