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CHEMDIV-ZINC03587430

 MMsINC code: MMs00911035
Type: Neutral
Formula: C22H25ClN2O2S
SMILES:   Clc1ccc(Sc2ccc(cc2NC(=O)C)C(=O)N2CC(CC(C2)C)C)cc1
InChI:   InChI=1/C22H25ClN2O2S/c1-14-10-15(2)13-25(12-14)22(27)17-4-9-21(20(11-17)24-16(3)26)28-19-7-5-18(23)6-8-19/h4-9,11,14-15H,10,12-13H2,1-3H3,(H,24,26)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.973 g/mol  logS: -6.37171  SlogP: 5.5677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107393  Sterimol/B1: 3.03279  Sterimol/B2: 4.51141  Sterimol/B3: 6.74904
  Sterimol/B4: 8.47416  Sterimol/L: 14.6042 
 
 Surface and Volume Properties
  Accessible surface: 687.581  Positive charged surface: 392.457  Negative charged surface: 295.124  Volume: 391.625
  Hydrophobic surface: 550.307  Hydrophilic surface: 137.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.