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ASINEX-ZINC00150156

 MMsINC code: MMs00082861
Type: Ionized
Formula: C7H6N3O2S2-
SMILES:   s1c2cc(S(=O)([O-])=[NH])ccc2nc1N
InChI:   InChI=1/C7H6N3O2S2/c8-7-10-5-2-1-4(14(9,11)12)3-6(5)13-7/h1-3H,(H3-,8,9,10,11,12)/q-1

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Potential Energy
Epot(MMFF94)=11.0705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.276 g/mol  logS: -2.64361  SlogP: 0.8501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377462  Sterimol/B1: 2.8398  Sterimol/B2: 2.94548  Sterimol/B3: 3.31649
  Sterimol/B4: 5.23625  Sterimol/L: 12.2656 
 
 Surface and Volume Properties
  Accessible surface: 376.005  Positive charged surface: 159.767  Negative charged surface: 216.238  Volume: 173.25
  Hydrophobic surface: 165.654  Hydrophilic surface: 210.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 3  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:


MMs00082860
ASINEX-ZINC00150156