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ENAMINE-ZINC05798378

 MMsINC code: MMs01640591
Type: Neutral
Formula: C17H23N5O3S2
SMILES:   S(CC(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1)c1nncn1CC=C
InChI:   InChI=1/C17H23N5O3S2/c1-4-10-21-13-18-20-17(21)26-12-16(23)19-14-8-7-9-15(11-14)27(24,25)22(5-2)6-3/h4,7-9,11,13H,1,5-6,10,12H2,2-3H3,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.535 g/mol  logS: -4.56117  SlogP: 2.4918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492864  Sterimol/B1: 2.52728  Sterimol/B2: 2.6923  Sterimol/B3: 5.05144
  Sterimol/B4: 7.44933  Sterimol/L: 20.4204 
 
 Surface and Volume Properties
  Accessible surface: 675.507  Positive charged surface: 406.394  Negative charged surface: 269.113  Volume: 372.75
  Hydrophobic surface: 410.007  Hydrophilic surface: 265.5
 
 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.