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IFLAB-ZINC02458615

 MMsINC code: MMs01991435
Type: Ionized
Formula: C9H5N2O4S-
SMILES:   s1c(ccc1C(=O)[O-])C=1NC(=O)NC(=O)C=1
InChI:   InChI=1/C9H6N2O4S/c12-7-3-4(10-9(15)11-7)5-1-2-6(16-5)8(13)14/h1-3H,(H,13,14)(H2,10,11,12,15)/p-1

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Potential Energy
Epot(MMFF94)=-18.8462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.215 g/mol  logS: -2.66919  SlogP: -0.7081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328189  Sterimol/B1: 2.097  Sterimol/B2: 2.64283  Sterimol/B3: 3.34332
  Sterimol/B4: 5.18757  Sterimol/L: 13.039 
 
 Surface and Volume Properties
  Accessible surface: 393.448  Positive charged surface: 158.564  Negative charged surface: 234.884  Volume: 185.125
  Hydrophobic surface: 145.204  Hydrophilic surface: 248.244
 
 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:


MMs01991434
IFLAB-ZINC02458615