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MAYBRIDGE-ZINC01038874

 MMsINC code: MMs02152954
Type: Neutral
Formula: C18H24N2S
SMILES:   s1c(cnc1N)-c1cc(cc2c1CCC2(C)C)C(C)(C)C
InChI:   InChI=1/C18H24N2S/c1-17(2,3)11-8-13(15-10-20-16(19)21-15)12-6-7-18(4,5)14(12)9-11/h8-10H,6-7H2,1-5H3,(H2,19,20)

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Potential Energy
Epot(MMFF94)=75.0763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.47 g/mol  logS: -7.38335  SlogP: 4.91357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132933  Sterimol/B1: 2.59711  Sterimol/B2: 2.70045  Sterimol/B3: 4.62551
  Sterimol/B4: 8.94749  Sterimol/L: 13.7451 
 
 Surface and Volume Properties
  Accessible surface: 552.129  Positive charged surface: 378.345  Negative charged surface: 173.784  Volume: 311
  Hydrophobic surface: 366.342  Hydrophilic surface: 185.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.