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ENAMINE-ZINC03317901

 MMsINC code: MMs01368206
Type: Neutral
Formula: C19H22N2O3S
SMILES:   s1c(C(OCC)=O)c(cc1NCC(=O)N1c2c(CC1C)cccc2)C
InChI:   InChI=1/C19H22N2O3S/c1-4-24-19(23)18-12(2)9-16(25-18)20-11-17(22)21-13(3)10-14-7-5-6-8-15(14)21/h5-9,13,20H,4,10-11H2,1-3H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=98.8622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.462 g/mol  logS: -4.5702  SlogP: 3.62289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182028  Sterimol/B1: 2.72209  Sterimol/B2: 2.88559  Sterimol/B3: 3.13276
  Sterimol/B4: 8.99834  Sterimol/L: 15.9922 
 
 Surface and Volume Properties
  Accessible surface: 635.411  Positive charged surface: 402.624  Negative charged surface: 232.787  Volume: 340.875
  Hydrophobic surface: 517.152  Hydrophilic surface: 118.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.