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NCID-ZINC04419282

 MMsINC code: MMs02386693
Type: Ionized
Formula: C12H9N2O4S-
SMILES:   S(CC=1NC(=O)NC(=O)C=1)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C12H10N2O4S/c15-10-5-7(13-12(18)14-10)6-19-9-4-2-1-3-8(9)11(16)17/h1-5H,6H2,(H,16,17)(H2,13,14,15,18)/p-1

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Potential Energy
Epot(MMFF94)=2.41679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.28 g/mol  logS: -3.75744  SlogP: -0.1345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249426  Sterimol/B1: 2.23303  Sterimol/B2: 3.50614  Sterimol/B3: 3.77642
  Sterimol/B4: 5.60638  Sterimol/L: 14.0102 
 
 Surface and Volume Properties
  Accessible surface: 467.23  Positive charged surface: 209.516  Negative charged surface: 257.714  Volume: 233.625
  Hydrophobic surface: 205.874  Hydrophilic surface: 261.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02386692
NCID-ZINC04419282