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PUBCHEM-ZINC02741333

 MMsINC code: MMs02914515
Type: Neutral
Formula: C19H28N2O5S
SMILES:   s1c(C(=O)N(CC)CC)c(C)c(C(OC(C)C)=O)c1NC(=O)C1OCCC1
InChI:   InChI=1/C19H28N2O5S/c1-6-21(7-2)18(23)15-12(5)14(19(24)26-11(3)4)17(27-15)20-16(22)13-9-8-10-25-13/h11,13H,6-10H2,1-5H3,(H,20,22)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=144.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.508 g/mol  logS: -4.2911  SlogP: 3.22122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659661  Sterimol/B1: 2.9159  Sterimol/B2: 4.5053  Sterimol/B3: 6.51006
  Sterimol/B4: 7.51957  Sterimol/L: 16.3164 
 
 Surface and Volume Properties
  Accessible surface: 664.231  Positive charged surface: 460.603  Negative charged surface: 203.629  Volume: 375.75
  Hydrophobic surface: 494.775  Hydrophilic surface: 169.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.