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ASINEX-ZINC01759327

 MMsINC code: MMs00256432
Type: Neutral
Formula: C18H24N2O5S
SMILES:   S(CC(N)C(OCC)=O)C1CC(=O)N(C1=O)c1ccc(OCCC)cc1
InChI:   InChI=1/C18H24N2O5S/c1-3-9-25-13-7-5-12(6-8-13)20-16(21)10-15(17(20)22)26-11-14(19)18(23)24-4-2/h5-8,14-15H,3-4,9-11,19H2,1-2H3/t14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=89.6072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.465 g/mol  logS: -3.89703  SlogP: 1.7309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549611  Sterimol/B1: 2.78144  Sterimol/B2: 3.32455  Sterimol/B3: 5.23516
  Sterimol/B4: 7.3393  Sterimol/L: 21.3484 
 
 Surface and Volume Properties
  Accessible surface: 692.13  Positive charged surface: 456.125  Negative charged surface: 236.005  Volume: 359.875
  Hydrophobic surface: 463.471  Hydrophilic surface: 228.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.