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PUBCHEM-ZINC00857028

 MMsINC code: MMs02739669
Type: Neutral
Formula: C22H28N2O4S
SMILES:   S(=O)(=O)(N(CCc1ccccc1)CC(=O)NCC1OCCC1)c1ccc(cc1)C
InChI:   InChI=1/C22H28N2O4S/c1-18-9-11-21(12-10-18)29(26,27)24(14-13-19-6-3-2-4-7-19)17-22(25)23-16-20-8-5-15-28-20/h2-4,6-7,9-12,20H,5,8,13-17H2,1H3,(H,23,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.542 g/mol  logS: -4.46932  SlogP: 2.52359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108807  Sterimol/B1: 2.45001  Sterimol/B2: 2.46403  Sterimol/B3: 6.50362
  Sterimol/B4: 11.108  Sterimol/L: 17.6585 
 
 Surface and Volume Properties
  Accessible surface: 717.875  Positive charged surface: 464.613  Negative charged surface: 253.261  Volume: 401.375
  Hydrophobic surface: 625.878  Hydrophilic surface: 91.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.