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PUBCHEM-ZINC01117806

 MMsINC code: MMs02773409
Type: Neutral
Formula: C22H28N2O3S
SMILES:   S(=O)(=O)(NC(C)c1ccccc1)c1ccc(cc1)CCC(=O)N1CCCCC1
InChI:   InChI=1/C22H28N2O3S/c1-18(20-8-4-2-5-9-20)23-28(26,27)21-13-10-19(11-14-21)12-15-22(25)24-16-6-3-7-17-24/h2,4-5,8-11,13-14,18,23H,3,6-7,12,15-17H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.543 g/mol  logS: -4.05565  SlogP: 3.76667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504463  Sterimol/B1: 2.36051  Sterimol/B2: 3.5479  Sterimol/B3: 5.29195
  Sterimol/B4: 6.94395  Sterimol/L: 19.0345 
 
 Surface and Volume Properties
  Accessible surface: 691.444  Positive charged surface: 436.203  Negative charged surface: 255.241  Volume: 392.375
  Hydrophobic surface: 573.092  Hydrophilic surface: 118.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.