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CHEMDIV-ZINC05033999

 MMsINC code: MMs00981078
Type: Neutral
Formula: C20H15ClFN3OS
SMILES:   Clc1ccc(cc1)CNC(=O)c1sc2n(nc(c2c1)-c1ccccc1F)C
InChI:   InChI=1/C20H15ClFN3OS/c1-25-20-15(18(24-25)14-4-2-3-5-16(14)22)10-17(27-20)19(26)23-11-12-6-8-13(21)9-7-12/h2-10H,11H2,1H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.877 g/mol  logS: -7.47126  SlogP: 5.6499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281825  Sterimol/B1: 1.99164  Sterimol/B2: 3.55146  Sterimol/B3: 3.6971
  Sterimol/B4: 9.19935  Sterimol/L: 20.3349 
 
 Surface and Volume Properties
  Accessible surface: 646.811  Positive charged surface: 315.183  Negative charged surface: 326.043  Volume: 351.25
  Hydrophobic surface: 580.258  Hydrophilic surface: 66.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.