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COMGENEX-ZINC04526532

 MMsINC code: MMs01144808
Type: Neutral
Formula: C22H27ClN2O2S
SMILES:   Clc1ccc(cc1)C1N(CCc2sccc12)C(=O)CN(C(=O)CC)CCCC
InChI:   InChI=1/C22H27ClN2O2S/c1-3-5-12-24(20(26)4-2)15-21(27)25-13-10-19-18(11-14-28-19)22(25)16-6-8-17(23)9-7-16/h6-9,11,14,22H,3-5,10,12-13,15H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.989 g/mol  logS: -5.23766  SlogP: 5.00977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932563  Sterimol/B1: 3.49801  Sterimol/B2: 3.97006  Sterimol/B3: 4.19014
  Sterimol/B4: 8.25815  Sterimol/L: 16.7366 
 
 Surface and Volume Properties
  Accessible surface: 704.726  Positive charged surface: 400.894  Negative charged surface: 303.832  Volume: 400.375
  Hydrophobic surface: 612.689  Hydrophilic surface: 92.037
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.