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ENAMINE-ZINC05950840

 MMsINC code: MMs01648462
Type: Ionized
Formula: C17H28N3O4S2+
SMILES:   s1cccc1S(=O)(=O)N1CC[NH+](CC1)C(C(=O)N1CC(OC(C1)C)C)C
InChI:   InChI=1/C17H27N3O4S2/c1-13-11-19(12-14(2)24-13)17(21)15(3)18-6-8-20(9-7-18)26(22,23)16-5-4-10-25-16/h4-5,10,13-15H,6-9,11-12H2,1-3H3/p+1/t13-,14+,15-/m1/s1

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Potential Energy
Epot(MMFF94)=81.8098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.56 g/mol  logS: -2.62548  SlogP: -0.3384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696682  Sterimol/B1: 2.32589  Sterimol/B2: 3.58925  Sterimol/B3: 4.56444
  Sterimol/B4: 7.25483  Sterimol/L: 17.4531 
 
 Surface and Volume Properties
  Accessible surface: 653.576  Positive charged surface: 421.084  Negative charged surface: 232.491  Volume: 369.75
  Hydrophobic surface: 488.929  Hydrophilic surface: 164.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs01648461
ENAMINE-ZINC05950840