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MAYBRIDGE-ZINC04301532

 MMsINC code: MMs02164359
Type: Neutral
Formula: C15H20N2S
SMILES:   S(Cc1c(C)c(C)c(C)c(C)c1C)C(=N)CC#N
InChI:   InChI=1/C15H20N2S/c1-9-10(2)12(4)14(13(5)11(9)3)8-18-15(17)6-7-16/h17H,6,8H2,1-5H3/b17-15+

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Potential Energy
Epot(MMFF94)=80.1366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.405 g/mol  logS: -5.56728  SlogP: 4.61925  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0630509  Sterimol/B1: 2.88308  Sterimol/B2: 3.35639  Sterimol/B3: 4.74527
  Sterimol/B4: 4.7484  Sterimol/L: 15.6232 
 
 Surface and Volume Properties
  Accessible surface: 502.068  Positive charged surface: 301.003  Negative charged surface: 201.064  Volume: 272.125
  Hydrophobic surface: 361.709  Hydrophilic surface: 140.359
 
 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.