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COMGENEX-ZINC06740121

 MMsINC code: MMs01198966
Type: Neutral
Formula: C20H21ClN2O2S
SMILES:   ClCCCC(=O)Nc1cc(ccc1)C1SCC(=O)N1c1ccccc1C
InChI:   InChI=1/C20H21ClN2O2S/c1-14-6-2-3-9-17(14)23-19(25)13-26-20(23)15-7-4-8-16(12-15)22-18(24)10-5-11-21/h2-4,6-9,12,20H,5,10-11,13H2,1H3,(H,22,24)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.919 g/mol  logS: -5.48186  SlogP: 4.82662  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131522  Sterimol/B1: 2.10124  Sterimol/B2: 3.96777  Sterimol/B3: 6.63771
  Sterimol/B4: 6.87555  Sterimol/L: 17.6166 
 
 Surface and Volume Properties
  Accessible surface: 636.282  Positive charged surface: 364.016  Negative charged surface: 272.266  Volume: 361.375
  Hydrophobic surface: 447.465  Hydrophilic surface: 188.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.