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PUBCHEM-ZINC04875619

 MMsINC code: MMs03180702
Type: Neutral
Formula: C22H25ClN2O2S
SMILES:   Clc1ccc(cc1)C1N(CCc2sccc12)C(=O)CN(C(=O)C(C)C)C1CC1
InChI:   InChI=1/C22H25ClN2O2S/c1-14(2)22(27)25(17-7-8-17)13-20(26)24-11-9-19-18(10-12-28-19)21(24)15-3-5-16(23)6-4-15/h3-6,10,12,14,17,21H,7-9,11,13H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.973 g/mol  logS: -4.94761  SlogP: 4.61807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292443  Sterimol/B1: 2.96703  Sterimol/B2: 3.70189  Sterimol/B3: 5.79658
  Sterimol/B4: 9.47251  Sterimol/L: 14.5309 
 
 Surface and Volume Properties
  Accessible surface: 641.419  Positive charged surface: 358.407  Negative charged surface: 283.013  Volume: 390
  Hydrophobic surface: 548.139  Hydrophilic surface: 93.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.