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ASINEX-ZINC00196393

 MMsINC code: MMs00090173
Type: Ionized
Formula: C12H9N4O3S-
SMILES:   s1c2c(nc1NC=1NC(CC(=O)[O-])C(=O)N=1)cccc2
InChI:   InChI=1/C12H10N4O3S/c17-9(18)5-7-10(19)15-11(13-7)16-12-14-6-3-1-2-4-8(6)20-12/h1-4,7H,5H2,(H,17,18)(H2,13,14,15,16,19)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=-3.59821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.295 g/mol  logS: -3.48417  SlogP: -0.2974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134471  Sterimol/B1: 2.97122  Sterimol/B2: 3.08173  Sterimol/B3: 3.25932
  Sterimol/B4: 5.35103  Sterimol/L: 16.5596 
 
 Surface and Volume Properties
  Accessible surface: 483.791  Positive charged surface: 242.24  Negative charged surface: 241.551  Volume: 238.75
  Hydrophobic surface: 252.981  Hydrophilic surface: 230.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00090172
ASINEX-ZINC00196393