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OAKWOOD-ZINC02528744

 MMsINC code: MMs02544570
Type: Neutral
Formula: C17H21NO2S
SMILES:   s1c(-c2ccc(cc2)CC(C)C)c(C)c(N)c1C(OC)=O
InChI:   InChI=1/C17H21NO2S/c1-10(2)9-12-5-7-13(8-6-12)15-11(3)14(18)16(21-15)17(19)20-4/h5-8,10H,9,18H2,1-4H3

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Potential Energy
Epot(MMFF94)=61.8647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.426 g/mol  logS: -5.86939  SlogP: 4.29079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485025  Sterimol/B1: 2.15261  Sterimol/B2: 3.38841  Sterimol/B3: 4.02318
  Sterimol/B4: 7.82548  Sterimol/L: 17.2069 
 
 Surface and Volume Properties
  Accessible surface: 563.213  Positive charged surface: 369.392  Negative charged surface: 193.821  Volume: 302.125
  Hydrophobic surface: 444.696  Hydrophilic surface: 118.517
 
 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.