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IFLAB-ZINC02713916

 MMsINC code: MMs02000048
Type: Neutral
Formula: C22H23ClN2O2S
SMILES:   Clc1ccccc1C(Oc1n(nc(C)c1Sc1ccc(cc1)C)C(C)(C)C)=O
InChI:   InChI=1/C22H23ClN2O2S/c1-14-10-12-16(13-11-14)28-19-15(2)24-25(22(3,4)5)20(19)27-21(26)17-8-6-7-9-18(17)23/h6-13H,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.957 g/mol  logS: -7.48874  SlogP: 6.59024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213172  Sterimol/B1: 2.87472  Sterimol/B2: 5.09244  Sterimol/B3: 6.37375
  Sterimol/B4: 7.61346  Sterimol/L: 15.0312 
 
 Surface and Volume Properties
  Accessible surface: 675.454  Positive charged surface: 361.465  Negative charged surface: 313.989  Volume: 393.25
  Hydrophobic surface: 613.65  Hydrophilic surface: 61.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.