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CHEMDIV-ZINC05057661

 MMsINC code: MMs00984944
Type: Neutral
Formula: C19H26N2O3S
SMILES:   S(Cc1nc(oc1C)-c1cc(ccc1)C)CC(=O)NCCCOCC
InChI:   InChI=1/C19H26N2O3S/c1-4-23-10-6-9-20-18(22)13-25-12-17-15(3)24-19(21-17)16-8-5-7-14(2)11-16/h5,7-8,11H,4,6,9-10,12-13H2,1-3H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.494 g/mol  logS: -5.63493  SlogP: 4.00084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225536  Sterimol/B1: 3.64655  Sterimol/B2: 3.87708  Sterimol/B3: 4.4542
  Sterimol/B4: 6.22144  Sterimol/L: 25.0739 
 
 Surface and Volume Properties
  Accessible surface: 723.287  Positive charged surface: 504.266  Negative charged surface: 219.02  Volume: 363.625
  Hydrophobic surface: 585.755  Hydrophilic surface: 137.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.