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CHEMBRIDGE-ZINC01146112

 MMsINC code: MMs00671363
Type: Neutral
Formula: C22H22N2O3S
SMILES:   S(Cc1ccccc1)C(C(=O)Nc1ccccc1C(=O)NCc1occc1)C
InChI:   InChI=1/C22H22N2O3S/c1-16(28-15-17-8-3-2-4-9-17)21(25)24-20-12-6-5-11-19(20)22(26)23-14-18-10-7-13-27-18/h2-13,16H,14-15H2,1H3,(H,23,26)(H,24,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.495 g/mol  logS: -6.33956  SlogP: 5.0028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602201  Sterimol/B1: 2.12678  Sterimol/B2: 5.40359  Sterimol/B3: 5.9281
  Sterimol/B4: 6.1825  Sterimol/L: 21.0822 
 
 Surface and Volume Properties
  Accessible surface: 706.73  Positive charged surface: 390.715  Negative charged surface: 316.014  Volume: 379.75
  Hydrophobic surface: 578.42  Hydrophilic surface: 128.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.