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ENAMINE-ZINC05798367

 MMsINC code: MMs01640585
Type: Neutral
Formula: C17H21N5O3S2
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1nncn1CC=C
InChI:   InChI=1/C17H21N5O3S2/c1-2-9-21-13-18-20-17(21)26-12-16(23)19-14-5-7-15(8-6-14)27(24,25)22-10-3-4-11-22/h2,5-8,13H,1,3-4,9-12H2,(H,19,23)

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Potential Energy
Epot(MMFF94)=58.9506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.519 g/mol  logS: -4.45913  SlogP: 2.2458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422604  Sterimol/B1: 2.46595  Sterimol/B2: 3.7338  Sterimol/B3: 4.91204
  Sterimol/B4: 6.50744  Sterimol/L: 20.9839 
 
 Surface and Volume Properties
  Accessible surface: 673.112  Positive charged surface: 417.756  Negative charged surface: 255.356  Volume: 362.375
  Hydrophobic surface: 440.935  Hydrophilic surface: 232.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.