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ENAMINE-ZINC03590744

 MMsINC code: MMs01518780
Type: Neutral
Formula: C19H26N2O4S
SMILES:   s1c(C)c(C)c(C(OCC(=O)NCCC=2CCCCC=2)=O)c1NC(=O)C
InChI:   InChI=1/C19H26N2O4S/c1-12-13(2)26-18(21-14(3)22)17(12)19(24)25-11-16(23)20-10-9-15-7-5-4-6-8-15/h7H,4-6,8-11H2,1-3H3,(H,20,23)(H,21,22)

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Potential Energy
Epot(MMFF94)=69.7024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.493 g/mol  logS: -4.55485  SlogP: 3.48684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455215  Sterimol/B1: 2.21014  Sterimol/B2: 3.76487  Sterimol/B3: 4.13809
  Sterimol/B4: 9.5589  Sterimol/L: 19.6246 
 
 Surface and Volume Properties
  Accessible surface: 697.038  Positive charged surface: 454.879  Negative charged surface: 242.159  Volume: 363.875
  Hydrophobic surface: 557.882  Hydrophilic surface: 139.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.