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CHEMDIV-ZINC05057970

 MMsINC code: MMs00985191
Type: Neutral
Formula: C19H26N2O4S
SMILES:   S(=O)(Cc1nc(oc1C)-c1cc(ccc1)C)CC(=O)NCCCOCC
InChI:   InChI=1/C19H26N2O4S/c1-4-24-10-6-9-20-18(22)13-26(23)12-17-15(3)25-19(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)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.493 g/mol  logS: -4.9037  SlogP: 3.01634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230707  Sterimol/B1: 3.67051  Sterimol/B2: 3.87732  Sterimol/B3: 4.47944
  Sterimol/B4: 6.2122  Sterimol/L: 25.0742 
 
 Surface and Volume Properties
  Accessible surface: 725.957  Positive charged surface: 512.56  Negative charged surface: 213.397  Volume: 367.625
  Hydrophobic surface: 594.682  Hydrophilic surface: 131.275
 
 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.