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APOLLO-ZINC00161955

 MMsINC code: MMs00046476
Type: Ionized
Formula: C8H5N2O2S-
SMILES:   s1c2ncccc2c(N)c1C(=O)[O-]
InChI:   InChI=1/C8H6N2O2S/c9-5-4-2-1-3-10-7(4)13-6(5)8(11)12/h1-3H,9H2,(H,11,12)/p-1

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Potential Energy
Epot(MMFF94)=25.1121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.206 g/mol  logS: -2.49532  SlogP: 0.242  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.30032e-09  Sterimol/B1: 2.18481  Sterimol/B2: 2.18519  Sterimol/B3: 3.31849
  Sterimol/B4: 4.83048  Sterimol/L: 11.0141 
 
 Surface and Volume Properties
  Accessible surface: 339.598  Positive charged surface: 162.837  Negative charged surface: 170.65  Volume: 158.375
  Hydrophobic surface: 182.838  Hydrophilic surface: 156.76
 
 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:


MMs00046475
APOLLO-ZINC00161955