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CHEMBLOCK-ZINC04573508

 MMsINC code: MMs00557592
Type: Neutral
Formula: C22H26N2O4S
SMILES:   S1(=O)(=O)CC(CC(=O)NCc2ccccc2)C(C1)CC(=O)NCc1ccccc1
InChI:   InChI=1/C22H26N2O4S/c25-21(23-13-17-7-3-1-4-8-17)11-19-15-29(27,28)16-20(19)12-22(26)24-14-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2,(H,23,25)(H,24,26)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.526 g/mol  logS: -3.64799  SlogP: 2.593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406056  Sterimol/B1: 2.86601  Sterimol/B2: 2.966  Sterimol/B3: 4.30195
  Sterimol/B4: 10.4535  Sterimol/L: 20.0035 
 
 Surface and Volume Properties
  Accessible surface: 729.627  Positive charged surface: 424.179  Negative charged surface: 305.448  Volume: 390.375
  Hydrophobic surface: 567.519  Hydrophilic surface: 162.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.