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ANALYTICONDISCOVERY-ZINC05412906

 MMsINC code: MMs00036606
Type: Neutral
Formula: C22H28N2O3S
SMILES:   S(=O)(=O)(N1CC(CC)C(CC1)CC(=O)NCc1ccccc1)c1ccccc1
InChI:   InChI=1/C22H28N2O3S/c1-2-19-17-24(28(26,27)21-11-7-4-8-12-21)14-13-20(19)15-22(25)23-16-18-9-5-3-6-10-18/h3-12,19-20H,2,13-17H2,1H3,(H,23,25)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.543 g/mol  logS: -4.46653  SlogP: 3.6963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108549  Sterimol/B1: 2.40896  Sterimol/B2: 4.88438  Sterimol/B3: 5.65273
  Sterimol/B4: 6.72966  Sterimol/L: 17.389 
 
 Surface and Volume Properties
  Accessible surface: 648.229  Positive charged surface: 403.914  Negative charged surface: 244.315  Volume: 387.375
  Hydrophobic surface: 531.517  Hydrophilic surface: 116.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.