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ENAMINE-ZINC05342030

 MMsINC code: MMs01608011
Type: Neutral
Formula: C18H25N3O5S
SMILES:   s1c(NC(=O)CN2C(=O)C(NC2=O)(CC)CC)c(cc1CC)C(OCC)=O
InChI:   InChI=1/C18H25N3O5S/c1-5-11-9-12(15(23)26-8-4)14(27-11)19-13(22)10-21-16(24)18(6-2,7-3)20-17(21)25/h9H,5-8,10H2,1-4H3,(H,19,22)(H,20,25)

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Potential Energy
Epot(MMFF94)=39.1868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.48 g/mol  logS: -4.27799  SlogP: 2.53627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390424  Sterimol/B1: 2.49518  Sterimol/B2: 2.9236  Sterimol/B3: 5.02788
  Sterimol/B4: 9.61411  Sterimol/L: 17.5641 
 
 Surface and Volume Properties
  Accessible surface: 670.913  Positive charged surface: 449.938  Negative charged surface: 220.975  Volume: 365.125
  Hydrophobic surface: 449.472  Hydrophilic surface: 221.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.