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PUBCHEM-ZINC03091292

 MMsINC code: MMs02992167
Type: Neutral
Formula: C7H8N4O3S
SMILES:   s1ccnc1NC(=O)C(=O)NNC(=O)C
InChI:   InChI=1/C7H8N4O3S/c1-4(12)10-11-6(14)5(13)9-7-8-2-3-15-7/h2-3H,1H3,(H,10,12)(H,11,14)(H,8,9,13)

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Potential Energy
Epot(MMFF94)=50.4573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.232 g/mol  logS: -1.52276  SlogP: -0.7511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00434387  Sterimol/B1: 2.17945  Sterimol/B2: 2.51214  Sterimol/B3: 3.52131
  Sterimol/B4: 3.52336  Sterimol/L: 15.3807 
 
 Surface and Volume Properties
  Accessible surface: 421.26  Positive charged surface: 236.554  Negative charged surface: 184.705  Volume: 185.25
  Hydrophobic surface: 219.237  Hydrophilic surface: 202.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.