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PUBCHEM-ZINC06022496

 MMsINC code: MMs03497792
Type: Neutral
Formula: C16H22N2O3S
SMILES:   S(CC(NC(=O)C)C(=O)NCC1OCCC1)c1ccccc1
InChI:   InChI=1/C16H22N2O3S/c1-12(19)18-15(11-22-14-7-3-2-4-8-14)16(20)17-10-13-6-5-9-21-13/h2-4,7-8,13,15H,5-6,9-11H2,1H3,(H,17,20)(H,18,19)/t13-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=77.3439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.429 g/mol  logS: -3.4538  SlogP: 1.5786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704986  Sterimol/B1: 2.10966  Sterimol/B2: 2.93901  Sterimol/B3: 4.17993
  Sterimol/B4: 9.63066  Sterimol/L: 17.0456 
 
 Surface and Volume Properties
  Accessible surface: 607.573  Positive charged surface: 406.975  Negative charged surface: 200.598  Volume: 310.75
  Hydrophobic surface: 500.069  Hydrophilic surface: 107.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.