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CHEMDIV-ZINC03022060

 MMsINC code: MMs00903055
Type: Neutral
Formula: C20H22ClFN2O3S
SMILES:   Clc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CC(CC(C2)C)C)c(F)cc1
InChI:   InChI=1/C20H22ClFN2O3S/c1-13-9-14(2)12-24(11-13)28(26,27)19-10-15(7-8-17(19)22)20(25)23-18-6-4-3-5-16(18)21/h3-8,10,13-14H,9,11-12H2,1-2H3,(H,23,25)/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.924 g/mol  logS: -5.45539  SlogP: 4.398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992097  Sterimol/B1: 2.4367  Sterimol/B2: 4.34902  Sterimol/B3: 4.79622
  Sterimol/B4: 6.62523  Sterimol/L: 18.0494 
 
 Surface and Volume Properties
  Accessible surface: 622.098  Positive charged surface: 338.537  Negative charged surface: 283.561  Volume: 371.75
  Hydrophobic surface: 502.201  Hydrophilic surface: 119.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.