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PUBCHEM-ZINC06280425

 MMsINC code: MMs03655628
Type: Neutral
Formula: C22H28N2O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ccccc1)c1c(cc(cc1C)C)C
InChI:   InChI=1/C22H28N2O3S/c1-16-12-17(2)21(18(3)13-16)28(26,27)24-11-7-10-20(15-24)22(25)23-14-19-8-5-4-6-9-19/h4-6,8-9,12-13,20H,7,10-11,14-15H2,1-3H3,(H,23,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.543 g/mol  logS: -4.34263  SlogP: 3.59536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135728  Sterimol/B1: 2.17374  Sterimol/B2: 3.28657  Sterimol/B3: 5.69191
  Sterimol/B4: 9.17427  Sterimol/L: 16.3865 
 
 Surface and Volume Properties
  Accessible surface: 661.706  Positive charged surface: 413.836  Negative charged surface: 247.87  Volume: 387.125
  Hydrophobic surface: 575.486  Hydrophilic surface: 86.22
 
 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.