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CHEMBRIDGE-ZINC02866785

 MMsINC code: MMs00729666
Type: Neutral
Formula: C16H24N2O2S
SMILES:   S(CC(=O)NCCCN1CCOCC1)c1ccc(cc1)C
InChI:   InChI=1/C16H24N2O2S/c1-14-3-5-15(6-4-14)21-13-16(19)17-7-2-8-18-9-11-20-12-10-18/h3-6H,2,7-13H2,1H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=67.5212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.446 g/mol  logS: -3.44391  SlogP: 1.92562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159043  Sterimol/B1: 2.7277  Sterimol/B2: 2.92061  Sterimol/B3: 3.45384
  Sterimol/B4: 5.74983  Sterimol/L: 20.7859 
 
 Surface and Volume Properties
  Accessible surface: 608.396  Positive charged surface: 439.918  Negative charged surface: 168.479  Volume: 309.75
  Hydrophobic surface: 507.806  Hydrophilic surface: 100.59
 
 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


MMs00729667
CHEMBRIDGE-ZINC02866785