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CHEMBRIDGE-ZINC00460282

 MMsINC code: MMs00622601
Type: Neutral
Formula: C12H15N3S2
SMILES:   s1c(nnc1SCc1c(cc(cc1C)C)C)N
InChI:   InChI=1/C12H15N3S2/c1-7-4-8(2)10(9(3)5-7)6-16-12-15-14-11(13)17-12/h4-5H,6H2,1-3H3,(H2,13,14)

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Potential Energy
Epot(MMFF94)=43.7129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.405 g/mol  logS: -5.85677  SlogP: 3.60426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036783  Sterimol/B1: 3.12142  Sterimol/B2: 3.34708  Sterimol/B3: 4.74626
  Sterimol/B4: 4.74716  Sterimol/L: 16.1087 
 
 Surface and Volume Properties
  Accessible surface: 488.787  Positive charged surface: 264.245  Negative charged surface: 224.542  Volume: 248.875
  Hydrophobic surface: 332.563  Hydrophilic surface: 156.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.