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PUBCHEM-ZINC00574094

 MMsINC code: MMs02707670
Type: Neutral
Formula: C12H14N4S2
SMILES:   s1c2CCCCc2nc1Nc1cnc(SC)nc1
InChI:   InChI=1/C12H14N4S2/c1-17-11-13-6-8(7-14-11)15-12-16-9-4-2-3-5-10(9)18-12/h6-7H,2-5H2,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=52.3991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.404 g/mol  logS: -3.93085  SlogP: 3.27734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291139  Sterimol/B1: 2.16451  Sterimol/B2: 2.82298  Sterimol/B3: 3.27495
  Sterimol/B4: 6.62303  Sterimol/L: 15.651 
 
 Surface and Volume Properties
  Accessible surface: 493.208  Positive charged surface: 342.817  Negative charged surface: 150.39  Volume: 251.625
  Hydrophobic surface: 370.508  Hydrophilic surface: 122.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.