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ENAMINE-ZINC06881480

 MMsINC code: MMs01709820
Type: Ionized
Formula: C17H28N3O4S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)CC(=O)NCCOC)c1cc(C)c(cc1)C
InChI:   InChI=1/C17H27N3O4S/c1-14-4-5-16(12-15(14)2)25(22,23)20-9-7-19(8-10-20)13-17(21)18-6-11-24-3/h4-5,12H,6-11,13H2,1-3H3,(H,18,21)/p+1

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Potential Energy
Epot(MMFF94)=66.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.494 g/mol  logS: -2.58383  SlogP: -1.04476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977934  Sterimol/B1: 2.28681  Sterimol/B2: 3.24609  Sterimol/B3: 5.25934
  Sterimol/B4: 8.10633  Sterimol/L: 18.0463 
 
 Surface and Volume Properties
  Accessible surface: 660.458  Positive charged surface: 485.981  Negative charged surface: 174.477  Volume: 357.5
  Hydrophobic surface: 524.879  Hydrophilic surface: 135.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01709819
ENAMINE-ZINC06881480