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MAYBRIDGE-ZINC00146595

 MMsINC code: MMs02140736
Type: Ionized
Formula: C13H14NO3S-
SMILES:   S(CC(=O)NC1Cc2c(C1)cccc2)CC(=O)[O-]
InChI:   InChI=1/C13H15NO3S/c15-12(7-18-8-13(16)17)14-11-5-9-3-1-2-4-10(9)6-11/h1-4,11H,5-8H2,(H,14,15)(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=58.6866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.325 g/mol  logS: -3.02452  SlogP: -0.24696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722537  Sterimol/B1: 3.3456  Sterimol/B2: 3.53477  Sterimol/B3: 4.02762
  Sterimol/B4: 5.15612  Sterimol/L: 15.4273 
 
 Surface and Volume Properties
  Accessible surface: 495.341  Positive charged surface: 267.87  Negative charged surface: 227.47  Volume: 244.5
  Hydrophobic surface: 332.643  Hydrophilic surface: 162.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02140735
MAYBRIDGE-ZINC00146595