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PUBCHEM-ZINC05863860

 MMsINC code: MMs03423017
Type: Neutral
Formula: C7H8N4O2S
SMILES:   S(=O)(=O)(CC)c1ncnc2[nH]cnc12
InChI:   InChI=1/C7H8N4O2S/c1-2-14(12,13)7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11)

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Potential Energy
Epot(MMFF94)=42.3813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.233 g/mol  logS: -2.2511  SlogP: 0.1465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809304  Sterimol/B1: 2.4176  Sterimol/B2: 3.75258  Sterimol/B3: 4.01407
  Sterimol/B4: 5.38776  Sterimol/L: 11.2539 
 
 Surface and Volume Properties
  Accessible surface: 375.53  Positive charged surface: 257.283  Negative charged surface: 118.246  Volume: 170.25
  Hydrophobic surface: 189.844  Hydrophilic surface: 185.686
 
 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: no related molecules available.