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PUBCHEM-ZINC00339440

 MMsINC code: MMs02658833
Type: Neutral
Formula: C8H8N4O2S
SMILES:   S(C)c1nc2N(C)C(=O)NC(=O)c2nc1
InChI:   InChI=1/C8H8N4O2S/c1-12-6-5(7(13)11-8(12)14)9-3-4(10-6)15-2/h3H,1-2H3,(H,11,13,14)

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Potential Energy
Epot(MMFF94)=27.9032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.244 g/mol  logS: -1.11247  SlogP: 0.4981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229284  Sterimol/B1: 2.21389  Sterimol/B2: 2.37607  Sterimol/B3: 2.51311
  Sterimol/B4: 7.18691  Sterimol/L: 11.6502 
 
 Surface and Volume Properties
  Accessible surface: 387.375  Positive charged surface: 240.982  Negative charged surface: 146.393  Volume: 184.875
  Hydrophobic surface: 178.882  Hydrophilic surface: 208.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.