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IFLAB-ZINC04059322

 MMsINC code: MMs02009915
Type: Neutral
Formula: C19H18ClFN4OS
SMILES:   Clc1cc(-n2c(nnc2SCCC)CNC(=O)c2ccccc2F)ccc1
InChI:   InChI=1/C19H18ClFN4OS/c1-2-10-27-19-24-23-17(25(19)14-7-5-6-13(20)11-14)12-22-18(26)15-8-3-4-9-16(15)21/h3-9,11H,2,10,12H2,1H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.897 g/mol  logS: -6.62849  SlogP: 4.7583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957469  Sterimol/B1: 2.41134  Sterimol/B2: 4.17991  Sterimol/B3: 4.98599
  Sterimol/B4: 8.67773  Sterimol/L: 18.6128 
 
 Surface and Volume Properties
  Accessible surface: 660.92  Positive charged surface: 337.639  Negative charged surface: 323.281  Volume: 360.5
  Hydrophobic surface: 527.389  Hydrophilic surface: 133.531
 
 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: 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.