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PUBCHEM-ZINC05976968

 MMsINC code: MMs03472377
Type: Neutral
Formula: C21H35N3O4S
SMILES:   s1cc(nc1C1CCN(CC1)C(OC(C)(C)C)=O)C(=O)NCCCOCC(C)C
InChI:   InChI=1/C21H35N3O4S/c1-15(2)13-27-12-6-9-22-18(25)17-14-29-19(23-17)16-7-10-24(11-8-16)20(26)28-21(3,4)5/h14-16H,6-13H2,1-5H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=41.1226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.594 g/mol  logS: -3.04754  SlogP: 4.0501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263998  Sterimol/B1: 3.43252  Sterimol/B2: 3.64808  Sterimol/B3: 4.34118
  Sterimol/B4: 8.29753  Sterimol/L: 23.9294 
 
 Surface and Volume Properties
  Accessible surface: 790.602  Positive charged surface: 581.357  Negative charged surface: 209.245  Volume: 424.25
  Hydrophobic surface: 622.655  Hydrophilic surface: 167.947
 
 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: no related molecules available.