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PUBCHEM-ZINC00610881

 MMsINC code: MMs02712534
Type: Neutral
Formula: C9H10N4OS3
SMILES:   s1c(cnc1NC(=O)CSc1sc(nn1)C)C
InChI:   InChI=1/C9H10N4OS3/c1-5-3-10-8(16-5)11-7(14)4-15-9-13-12-6(2)17-9/h3H,4H2,1-2H3,(H,10,11,14)

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Potential Energy
Epot(MMFF94)=37.1048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.404 g/mol  logS: -4.11797  SlogP: 2.34224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00708432  Sterimol/B1: 2.37684  Sterimol/B2: 2.51211  Sterimol/B3: 3.37506
  Sterimol/B4: 4.04635  Sterimol/L: 18.1366 
 
 Surface and Volume Properties
  Accessible surface: 502.105  Positive charged surface: 261.992  Negative charged surface: 240.112  Volume: 237.375
  Hydrophobic surface: 353.253  Hydrophilic surface: 148.852
 
 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.