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ENAMINE-ZINC03310200

 MMsINC code: MMs01363404
Type: Neutral
Formula: C23H20Cl2FN3O4S
SMILES:   Clc1cc(Cl)c(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)Nc1ccc(N2CCOCC2)cc
1
InChI:   InChI=1/C23H20Cl2FN3O4S/c24-20-14-21(25)22(34(31,32)28-17-3-1-15(26)2-4-17)13-19(20)23(30)27-16-5-7-18(8-6-16)29-9-11-33-12-10-29/h1-8,13-14,28H,9-12H2,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.4 g/mol  logS: -6.99916  SlogP: 5.0222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819115  Sterimol/B1: 3.83832  Sterimol/B2: 4.75647  Sterimol/B3: 5.56085
  Sterimol/B4: 6.82536  Sterimol/L: 18.2541 
 
 Surface and Volume Properties
  Accessible surface: 736.73  Positive charged surface: 387.037  Negative charged surface: 349.692  Volume: 429.625
  Hydrophobic surface: 611.686  Hydrophilic surface: 125.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.