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CHEMDIV-ZINC03903612

 MMsINC code: MMs00918619
Type: Ionized
Formula: C15H12NO4S-
SMILES:   S(=O)(=O)(N1Cc2c(C1)cccc2)c1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C15H13NO4S/c17-15(18)11-6-3-7-14(8-11)21(19,20)16-9-12-4-1-2-5-13(12)10-16/h1-8H,9-10H2,(H,17,18)/p-1

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Potential Energy
Epot(MMFF94)=32.1726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.33 g/mol  logS: -3.41859  SlogP: 1.2874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206935  Sterimol/B1: 2.94481  Sterimol/B2: 3.47238  Sterimol/B3: 5.68066
  Sterimol/B4: 5.99032  Sterimol/L: 13.3051 
 
 Surface and Volume Properties
  Accessible surface: 500.222  Positive charged surface: 227.49  Negative charged surface: 272.731  Volume: 264.875
  Hydrophobic surface: 335.221  Hydrophilic surface: 165.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00918618
CHEMDIV-ZINC03903612