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ENAMINE-ZINC05798365

 MMsINC code: MMs01640584
Type: Neutral
Formula: C18H23N5O3S2
SMILES:   S(CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1)c1nncn1CC=C
InChI:   InChI=1/C18H23N5O3S2/c1-2-9-22-14-19-21-18(22)27-13-17(24)20-15-7-6-8-16(12-15)28(25,26)23-10-4-3-5-11-23/h2,6-8,12,14H,1,3-5,9-11,13H2,(H,20,24)

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Potential Energy
Epot(MMFF94)=54.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.546 g/mol  logS: -4.6609  SlogP: 2.6359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266049  Sterimol/B1: 2.84987  Sterimol/B2: 4.18292  Sterimol/B3: 4.37668
  Sterimol/B4: 5.90026  Sterimol/L: 21.5712 
 
 Surface and Volume Properties
  Accessible surface: 695.731  Positive charged surface: 433.631  Negative charged surface: 262.099  Volume: 376.375
  Hydrophobic surface: 464.616  Hydrophilic surface: 231.115
 
 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.