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PUBCHEM-ZINC04585840

 MMsINC code: MMs03137853
Type: Neutral
Formula: C20H27N3O2S
SMILES:   s1cc(nc1N1CC(OC(C1)C)C)-c1ccc(NC(=O)CCCC)cc1
InChI:   InChI=1/C20H27N3O2S/c1-4-5-6-19(24)21-17-9-7-16(8-10-17)18-13-26-20(22-18)23-11-14(2)25-15(3)12-23/h7-10,13-15H,4-6,11-12H2,1-3H3,(H,21,24)/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.521 g/mol  logS: -5.5664  SlogP: 4.5524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266511  Sterimol/B1: 2.94252  Sterimol/B2: 3.64588  Sterimol/B3: 3.89233
  Sterimol/B4: 8.10299  Sterimol/L: 20.6381 
 
 Surface and Volume Properties
  Accessible surface: 689.616  Positive charged surface: 464.083  Negative charged surface: 225.532  Volume: 368.25
  Hydrophobic surface: 549.704  Hydrophilic surface: 139.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.