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CHEMBRIDGE-ZINC04840349

 MMsINC code: MMs00797740
Type: Neutral
Formula: C17H26N2O2S
SMILES:   S(Cc1ccc(cc1)C)CC(=O)NCCCN1CCOCC1
InChI:   InChI=1/C17H26N2O2S/c1-15-3-5-16(6-4-15)13-22-14-17(20)18-7-2-8-19-9-11-21-12-10-19/h3-6H,2,7-14H2,1H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=71.8628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.473 g/mol  logS: -3.38795  SlogP: 2.33312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238772  Sterimol/B1: 2.78814  Sterimol/B2: 2.96336  Sterimol/B3: 4.22719
  Sterimol/B4: 4.75682  Sterimol/L: 22.3644 
 
 Surface and Volume Properties
  Accessible surface: 642.481  Positive charged surface: 479.801  Negative charged surface: 162.68  Volume: 328.875
  Hydrophobic surface: 545.749  Hydrophilic surface: 96.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00797741
CHEMBRIDGE-ZINC04840349