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ENAMINE-ZINC06652100

 MMsINC code: MMs01692678
Type: Ionized
Formula: C18H27N2O2S+
SMILES:   s1cccc1C([NH+]1CCOCC1)CNC=1CC(CC(=O)C=1)(C)C
InChI:   InChI=1/C18H26N2O2S/c1-18(2)11-14(10-15(21)12-18)19-13-16(17-4-3-9-23-17)20-5-7-22-8-6-20/h3-4,9-10,16,19H,5-8,11-13H2,1-2H3/p+1/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=85.2153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.492 g/mol  logS: -3.14464  SlogP: 1.6624  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149703  Sterimol/B1: 2.54622  Sterimol/B2: 4.84236  Sterimol/B3: 4.93495
  Sterimol/B4: 6.15739  Sterimol/L: 15.6088 
 
 Surface and Volume Properties
  Accessible surface: 587.203  Positive charged surface: 398.868  Negative charged surface: 188.336  Volume: 339.875
  Hydrophobic surface: 467.463  Hydrophilic surface: 119.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01692677
ENAMINE-ZINC06652100