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PUBCHEM-ZINC03126811

 MMsINC code: MMs02997809
Type: Neutral
Formula: C23H18Cl2F3N3S
SMILES:   Clc1cc(NC(=S)Nc2cc(ccc2N2CCc3c(C2)cccc3)C(F)(F)F)cc(Cl)c1
InChI:   InChI=1/C23H18Cl2F3N3S/c24-17-10-18(25)12-19(11-17)29-22(32)30-20-9-16(23(26,27)28)5-6-21(20)31-8-7-14-3-1-2-4-15(14)13-31/h1-6,9-12H,7-8,13H2,(H2,29,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.384 g/mol  logS: -8.873  SlogP: 7.96167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807324  Sterimol/B1: 3.5048  Sterimol/B2: 4.15678  Sterimol/B3: 4.42318
  Sterimol/B4: 10.519  Sterimol/L: 17.3685 
 
 Surface and Volume Properties
  Accessible surface: 717.39  Positive charged surface: 298.224  Negative charged surface: 419.167  Volume: 410.75
  Hydrophobic surface: 544.801  Hydrophilic surface: 172.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.