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PUBCHEM-ZINC06397143

 MMsINC code: MMs03706409
Type: Neutral
Formula: C22H30N2O3S
SMILES:   S(=O)(=O)(NCCCCCC)c1ccc(NC(=O)CC(C)c2ccccc2)cc1
InChI:   InChI=1/C22H30N2O3S/c1-3-4-5-9-16-23-28(26,27)21-14-12-20(13-15-21)24-22(25)17-18(2)19-10-7-6-8-11-19/h6-8,10-15,18,23H,3-5,9,16-17H2,1-2H3,(H,24,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.559 g/mol  logS: -5.7261  SlogP: 4.6775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353914  Sterimol/B1: 2.31401  Sterimol/B2: 3.72228  Sterimol/B3: 4.24815
  Sterimol/B4: 8.84799  Sterimol/L: 22.9474 
 
 Surface and Volume Properties
  Accessible surface: 739.719  Positive charged surface: 472.043  Negative charged surface: 267.676  Volume: 398.125
  Hydrophobic surface: 581.578  Hydrophilic surface: 158.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.