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CHEMDIV-ZINC06798833

 MMsINC code: MMs01027198
Type: Neutral
Formula: C22H25ClN2O2S
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NCCCOC(C)C)cc(cc3)C)cc1
InChI:   InChI=1/C22H25ClN2O2S/c1-14(2)27-12-4-11-24-22(26)20-21(28-17-8-6-16(23)7-9-17)18-10-5-15(3)13-19(18)25-20/h5-10,13-14,25H,4,11-12H2,1-3H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.973 g/mol  logS: -7.02613  SlogP: 5.82582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516356  Sterimol/B1: 2.26625  Sterimol/B2: 3.89853  Sterimol/B3: 5.13201
  Sterimol/B4: 11.7278  Sterimol/L: 18.92 
 
 Surface and Volume Properties
  Accessible surface: 742.023  Positive charged surface: 424.524  Negative charged surface: 314.995  Volume: 398
  Hydrophobic surface: 638.773  Hydrophilic surface: 103.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.