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ASINEX-ZINC00794857

 MMsINC code: MMs00166507
Type: Neutral
Formula: C8H8N4O2S
SMILES:   S(=O)(=O)(C)c1ccc(cc1)-c1[nH]nnn1
InChI:   InChI=1/C8H8N4O2S/c1-15(13,14)7-4-2-6(3-5-7)8-9-11-12-10-8/h2-5H,1H3,(H,9,10,11,12)

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Potential Energy
Epot(MMFF94)=41.3608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.244 g/mol  logS: -2.16181  SlogP: 0.2702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596643  Sterimol/B1: 2.02403  Sterimol/B2: 3.49791  Sterimol/B3: 3.84031
  Sterimol/B4: 4.15177  Sterimol/L: 13.2707 
 
 Surface and Volume Properties
  Accessible surface: 385.64  Positive charged surface: 160.24  Negative charged surface: 191.648  Volume: 183.875
  Hydrophobic surface: 239.128  Hydrophilic surface: 146.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00166508
ASINEX-ZINC00794857