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CHEMSTAR-ZINC01840334

 MMsINC code: MMs01079357
Type: Neutral
Formula: C20H18Cl2F3N3OS
SMILES:   Clc1cc(Cl)ccc1C(=O)NC(=S)Nc1cc(ccc1N1CCCCC1)C(F)(F)F
InChI:   InChI=1/C20H18Cl2F3N3OS/c21-13-5-6-14(15(22)11-13)18(29)27-19(30)26-16-10-12(20(23,24)25)4-7-17(16)28-8-2-1-3-9-28/h4-7,10-11H,1-3,8-9H2,(H2,26,27,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.35 g/mol  logS: -8.02505  SlogP: 6.4408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683516  Sterimol/B1: 3.49047  Sterimol/B2: 3.96854  Sterimol/B3: 4.25547
  Sterimol/B4: 8.67439  Sterimol/L: 16.7744 
 
 Surface and Volume Properties
  Accessible surface: 679.315  Positive charged surface: 305.151  Negative charged surface: 374.164  Volume: 382.5
  Hydrophobic surface: 489.274  Hydrophilic surface: 190.041
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.