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ENAMINE-ZINC04863892

 MMsINC code: MMs01558541
Type: Ionized
Formula: C18H27N2O5S+
SMILES:   s1c(C(OC)=O)c(C)c(C(OC)=O)c1NC(=O)CC[NH+]1CCC(CC1)C
InChI:   InChI=1/C18H26N2O5S/c1-11-5-8-20(9-6-11)10-7-13(21)19-16-14(17(22)24-3)12(2)15(26-16)18(23)25-4/h11H,5-10H2,1-4H3,(H,19,21)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.489 g/mol  logS: -3.65362  SlogP: 1.27312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207941  Sterimol/B1: 3.04721  Sterimol/B2: 3.50831  Sterimol/B3: 5.52084
  Sterimol/B4: 7.84051  Sterimol/L: 18.994 
 
 Surface and Volume Properties
  Accessible surface: 675.062  Positive charged surface: 518.64  Negative charged surface: 156.422  Volume: 363.625
  Hydrophobic surface: 534.719  Hydrophilic surface: 140.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01558540
ENAMINE-ZINC04863892