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CHEMSTAR-ZINC01839979

 MMsINC code: MMs01079351
Type: Neutral
Formula: C20H19ClF3N3OS
SMILES:   Clc1ccccc1C(=O)NC(=S)Nc1cc(ccc1N1CCCCC1)C(F)(F)F
InChI:   InChI=1/C20H19ClF3N3OS/c21-15-7-3-2-6-14(15)18(28)26-19(29)25-16-12-13(20(22,23)24)8-9-17(16)27-10-4-1-5-11-27/h2-3,6-9,12H,1,4-5,10-11H2,(H2,25,26,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.905 g/mol  logS: -7.29076  SlogP: 5.7874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694616  Sterimol/B1: 2.56577  Sterimol/B2: 4.58842  Sterimol/B3: 4.89544
  Sterimol/B4: 8.3384  Sterimol/L: 15.5988 
 
 Surface and Volume Properties
  Accessible surface: 652.99  Positive charged surface: 323.794  Negative charged surface: 329.197  Volume: 370
  Hydrophobic surface: 458.917  Hydrophilic surface: 194.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.