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ENAMINE-ZINC03433684

 MMsINC code: MMs01439103
Type: Neutral
Formula: C18H26N2O4S
SMILES:   s1c2c(CCCC2)c(C(OCC(=O)NC(CCC)C)=O)c1NC(=O)C
InChI:   InChI=1/C18H26N2O4S/c1-4-7-11(2)19-15(22)10-24-18(23)16-13-8-5-6-9-14(13)25-17(16)20-12(3)21/h11H,4-10H2,1-3H3,(H,19,22)(H,20,21)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=60.1387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.482 g/mol  logS: -4.57386  SlogP: 3.04684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482449  Sterimol/B1: 3.32862  Sterimol/B2: 3.96819  Sterimol/B3: 4.19095
  Sterimol/B4: 9.15903  Sterimol/L: 17.1951 
 
 Surface and Volume Properties
  Accessible surface: 667.116  Positive charged surface: 454.485  Negative charged surface: 212.631  Volume: 355.625
  Hydrophobic surface: 508.394  Hydrophilic surface: 158.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.