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ASINEX-ZINC00150156

 MMsINC code: MMs00082860
Type: Neutral
Formula: C7H7N3O2S2
SMILES:   s1c2cc(S(=O)(=O)N)ccc2nc1N
InChI:   InChI=1/C7H7N3O2S2/c8-7-10-5-2-1-4(14(9,11)12)3-6(5)13-7/h1-3H,(H2,8,10)(H2,9,11,12)

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Potential Energy
Epot(MMFF94)=-4.85307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.284 g/mol  logS: -2.61922  SlogP: 0.5259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465883  Sterimol/B1: 2.81324  Sterimol/B2: 2.83292  Sterimol/B3: 3.24553
  Sterimol/B4: 5.28525  Sterimol/L: 12.645 
 
 Surface and Volume Properties
  Accessible surface: 389.095  Positive charged surface: 193.719  Negative charged surface: 195.376  Volume: 177.75
  Hydrophobic surface: 149.406  Hydrophilic surface: 239.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00082861
ASINEX-ZINC00150156