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ENAMINE-ZINC03363825

 MMsINC code: MMs01397458
Type: Neutral
Formula: C21H32N2OS
SMILES:   S(CC(=O)NCC1(N2CCCCC2)CCCCC1)c1ccccc1C
InChI:   InChI=1/C21H32N2OS/c1-18-10-4-5-11-19(18)25-16-20(24)22-17-21(12-6-2-7-13-21)23-14-8-3-9-15-23/h4-5,10-11H,2-3,6-9,12-17H2,1H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=85.7324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.566 g/mol  logS: -4.8625  SlogP: 4.39212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979341  Sterimol/B1: 2.37573  Sterimol/B2: 4.47192  Sterimol/B3: 5.79633
  Sterimol/B4: 7.31612  Sterimol/L: 16.2596 
 
 Surface and Volume Properties
  Accessible surface: 645.131  Positive charged surface: 450.338  Negative charged surface: 194.794  Volume: 373.875
  Hydrophobic surface: 587.505  Hydrophilic surface: 57.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01397459
ENAMINE-ZINC03363825