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CHEMDIV-ZINC00982682

 MMsINC code: MMs00860867
Type: Neutral
Formula: C22H32N2O4S
SMILES:   S(=O)(=O)(NC1CCCCC1)c1ccc(OCC(=O)NCCC=2CCCCC=2)cc1
InChI:   InChI=1/C22H32N2O4S/c25-22(23-16-15-18-7-3-1-4-8-18)17-28-20-11-13-21(14-12-20)29(26,27)24-19-9-5-2-6-10-19/h7,11-14,19,24H,1-6,8-10,15-17H2,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.574 g/mol  logS: -4.8843  SlogP: 3.6831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335051  Sterimol/B1: 2.3717  Sterimol/B2: 2.59926  Sterimol/B3: 4.85435
  Sterimol/B4: 8.37995  Sterimol/L: 21.8071 
 
 Surface and Volume Properties
  Accessible surface: 740.72  Positive charged surface: 512.222  Negative charged surface: 228.498  Volume: 408
  Hydrophobic surface: 592.869  Hydrophilic surface: 147.851
 
 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.