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ENAMINE-ZINC05555045

 MMsINC code: MMs01621078
Type: Neutral
Formula: C17H24N2O5S
SMILES:   s1c(C(OC)=O)c(C)c(C(OC)=O)c1NC(=O)CN1CCC(CC1)C
InChI:   InChI=1/C17H24N2O5S/c1-10-5-7-19(8-6-10)9-12(20)18-15-13(16(21)23-3)11(2)14(25-15)17(22)24-4/h10H,5-9H2,1-4H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.454 g/mol  logS: -3.79609  SlogP: 2.30012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342756  Sterimol/B1: 3.06982  Sterimol/B2: 3.38235  Sterimol/B3: 6.17495
  Sterimol/B4: 7.54045  Sterimol/L: 16.69 
 
 Surface and Volume Properties
  Accessible surface: 647.359  Positive charged surface: 482.723  Negative charged surface: 164.636  Volume: 342.875
  Hydrophobic surface: 527.802  Hydrophilic surface: 119.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01621079
ENAMINE-ZINC05555045