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MAYBRIDGE-ZINC00144740

 MMsINC code: MMs02140338
Type: Tautomer
Formula: C17H27N3S
SMILES:   S(Cc1c(C)c(C)c(C)c(C)c1C)C=1NCN(CN=1)CC
InChI:   InChI=1/C17H27N3S/c1-7-20-9-18-17(19-10-20)21-8-16-14(5)12(3)11(2)13(4)15(16)6/h7-10H2,1-6H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=33.0285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.49 g/mol  logS: -4.82816  SlogP: 3.9244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053214  Sterimol/B1: 2.35906  Sterimol/B2: 3.79395  Sterimol/B3: 5.25477
  Sterimol/B4: 5.67133  Sterimol/L: 17.1105 
 
 Surface and Volume Properties
  Accessible surface: 577.908  Positive charged surface: 404.906  Negative charged surface: 173.002  Volume: 319.75
  Hydrophobic surface: 466.418  Hydrophilic surface: 111.49
 
 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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Parent related molecule:


MMs02140337
MAYBRIDGE-ZINC00144740