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PUBCHEM-ZINC00320658

 MMsINC code: MMs02653248
Type: Neutral
Formula: C13H15N3S2
SMILES:   s1c(cnc1NC(=S)Nc1cc(ccc1C)C)C
InChI:   InChI=1/C13H15N3S2/c1-8-4-5-9(2)11(6-8)15-12(17)16-13-14-7-10(3)18-13/h4-7H,1-3H3,(H2,14,15,16,17)

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Potential Energy
Epot(MMFF94)=91.0367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.416 g/mol  logS: -4.88784  SlogP: 3.87726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329069  Sterimol/B1: 1.99336  Sterimol/B2: 2.6867  Sterimol/B3: 3.33801
  Sterimol/B4: 7.71023  Sterimol/L: 15.3107 
 
 Surface and Volume Properties
  Accessible surface: 504.268  Positive charged surface: 298.738  Negative charged surface: 205.531  Volume: 260.125
  Hydrophobic surface: 413.685  Hydrophilic surface: 90.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.