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CHEMDIV-ZINC03022563

 MMsINC code: MMs00903237
Type: Neutral
Formula: C26H27ClFN3O3S
SMILES:   Clc1ccccc1N1CCN(S(=O)(=O)c2cc(ccc2F)C(=O)Nc2ccc(cc2)C(C)C)CC
1
InChI:   InChI=1/C26H27ClFN3O3S/c1-18(2)19-7-10-21(11-8-19)29-26(32)20-9-12-23(28)25(17-20)35(33,34)31-15-13-30(14-16-31)24-6-4-3-5-22(24)27/h3-12,17-18H,13-16H2,1-2H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.037 g/mol  logS: -7.67265  SlogP: 5.3657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358286  Sterimol/B1: 4.15079  Sterimol/B2: 4.41642  Sterimol/B3: 5.20677
  Sterimol/B4: 5.88194  Sterimol/L: 24.5467 
 
 Surface and Volume Properties
  Accessible surface: 788.764  Positive charged surface: 443.045  Negative charged surface: 345.719  Volume: 462.875
  Hydrophobic surface: 650.34  Hydrophilic surface: 138.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.