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CHEMBLOCK-ZINC00133723

 MMsINC code: MMs00501073
Type: Neutral
Formula: C13H16N2S2
SMILES:   s1c(nnc1SCc1c(cc(cc1C)C)C)C
InChI:   InChI=1/C13H16N2S2/c1-8-5-9(2)12(10(3)6-8)7-16-13-15-14-11(4)17-13/h5-6H,7H2,1-4H3

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Potential Energy
Epot(MMFF94)=55.0124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.417 g/mol  logS: -5.52644  SlogP: 4.33048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313898  Sterimol/B1: 3.02315  Sterimol/B2: 3.44922  Sterimol/B3: 4.74633
  Sterimol/B4: 4.74709  Sterimol/L: 16.1457 
 
 Surface and Volume Properties
  Accessible surface: 497.589  Positive charged surface: 261.852  Negative charged surface: 235.737  Volume: 256.25
  Hydrophobic surface: 428.017  Hydrophilic surface: 69.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.