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ENAMINE-ZINC04218640

 MMsINC code: MMs01535632
Type: Ionized
Formula: C9H7N2O2S-
SMILES:   s1cc(nc1C)-c1cc([nH]c1)C(=O)[O-]
InChI:   InChI=1/C9H8N2O2S/c1-5-11-8(4-14-5)6-2-7(9(12)13)10-3-6/h2-4,10H,1H3,(H,12,13)/p-1

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Potential Energy
Epot(MMFF94)=9.7922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.233 g/mol  logS: -1.46797  SlogP: 0.81012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00861282  Sterimol/B1: 2.37472  Sterimol/B2: 2.37558  Sterimol/B3: 3.48586
  Sterimol/B4: 5.40818  Sterimol/L: 12.821 
 
 Surface and Volume Properties
  Accessible surface: 391.687  Positive charged surface: 174.334  Negative charged surface: 212.022  Volume: 176.875
  Hydrophobic surface: 229.658  Hydrophilic surface: 162.029
 
 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:


MMs01535631
ENAMINE-ZINC04218640