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PUBCHEM-ZINC05349705

 MMsINC code: MMs03245416
Type: Neutral
Formula: C8H8N4O2S
SMILES:   S(C(C(O)=O)C)c1ncnc2[nH]cnc12
InChI:   InChI=1/C8H8N4O2S/c1-4(8(13)14)15-7-5-6(10-2-9-5)11-3-12-7/h2-4H,1H3,(H,13,14)(H,9,10,11,12)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=38.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.244 g/mol  logS: -3.12765  SlogP: 0.9181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472438  Sterimol/B1: 2.40635  Sterimol/B2: 3.59717  Sterimol/B3: 3.79727
  Sterimol/B4: 4.64549  Sterimol/L: 12.9424 
 
 Surface and Volume Properties
  Accessible surface: 397.501  Positive charged surface: 270.692  Negative charged surface: 126.809  Volume: 186.25
  Hydrophobic surface: 151.878  Hydrophilic surface: 245.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03245417
PUBCHEM-ZINC05349705