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IFLAB-ZINC04275278

 MMsINC code: MMs02034030
Type: Neutral
Formula: C17H24N2O3S
SMILES:   s1c2c(CC(NC2(C)C)(C)C)c(C(OC)=O)c1NC(=O)C1CC1
InChI:   InChI=1/C17H24N2O3S/c1-16(2)8-10-11(15(21)22-5)14(18-13(20)9-6-7-9)23-12(10)17(3,4)19-16/h9,19H,6-8H2,1-5H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=83.3683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.456 g/mol  logS: -3.6287  SlogP: 3.35407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107513  Sterimol/B1: 3.55563  Sterimol/B2: 4.52423  Sterimol/B3: 5.50551
  Sterimol/B4: 6.06877  Sterimol/L: 15.391 
 
 Surface and Volume Properties
  Accessible surface: 592.418  Positive charged surface: 402.541  Negative charged surface: 189.877  Volume: 326.5
  Hydrophobic surface: 402.864  Hydrophilic surface: 189.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02034031
IFLAB-ZINC04275278