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CHEMDIV-ZINC03053912

 MMsINC code: MMs00908682
Type: Neutral
Formula: C22H28N2O3S
SMILES:   S(=O)(=O)(NCC1CCC(CC1)C(=O)NC(C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H28N2O3S/c1-17(19-8-4-2-5-9-19)24-22(25)20-14-12-18(13-15-20)16-23-28(26,27)21-10-6-3-7-11-21/h2-11,17-18,20,23H,12-16H2,1H3,(H,24,25)/t17-,18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.543 g/mol  logS: -4.27927  SlogP: 3.7442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490859  Sterimol/B1: 1.969  Sterimol/B2: 3.22211  Sterimol/B3: 5.78188
  Sterimol/B4: 5.91015  Sterimol/L: 21.2873 
 
 Surface and Volume Properties
  Accessible surface: 699.478  Positive charged surface: 411.907  Negative charged surface: 287.571  Volume: 389.375
  Hydrophobic surface: 577.072  Hydrophilic surface: 122.406
 
 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.