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PUBCHEM-ZINC00745958

 MMsINC code: MMs02736443
Type: Neutral
Formula: C22H26N2O2S
SMILES:   S1CC(N(C(=O)c2ccccc2)C1CCC)C(=O)NCCc1ccccc1
InChI:   InChI=1/C22H26N2O2S/c1-2-9-20-24(22(26)18-12-7-4-8-13-18)19(16-27-20)21(25)23-15-14-17-10-5-3-6-11-17/h3-8,10-13,19-20H,2,9,14-16H2,1H3,(H,23,25)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=220.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.528 g/mol  logS: -5.49261  SlogP: 3.72927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442167  Sterimol/B1: 2.31161  Sterimol/B2: 3.63831  Sterimol/B3: 4.9284
  Sterimol/B4: 7.92512  Sterimol/L: 19.039 
 
 Surface and Volume Properties
  Accessible surface: 664.023  Positive charged surface: 405.142  Negative charged surface: 258.881  Volume: 375.75
  Hydrophobic surface: 554.45  Hydrophilic surface: 109.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.