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PUBCHEM-ZINC01184064

 MMsINC code: MMs02784402
Type: Neutral
Formula: C19H16ClFN2OS
SMILES:   Clc1cc(ccc1)C(=O)Nc1sc(CCC)c(n1)-c1ccc(F)cc1
InChI:   InChI=1/C19H16ClFN2OS/c1-2-4-16-17(12-7-9-15(21)10-8-12)22-19(25-16)23-18(24)13-5-3-6-14(20)11-13/h3,5-11H,2,4H2,1H3,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.867 g/mol  logS: -7.28107  SlogP: 5.80737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352916  Sterimol/B1: 2.35115  Sterimol/B2: 2.4754  Sterimol/B3: 4.08907
  Sterimol/B4: 8.27668  Sterimol/L: 16.8624 
 
 Surface and Volume Properties
  Accessible surface: 616.747  Positive charged surface: 297.324  Negative charged surface: 319.424  Volume: 334.875
  Hydrophobic surface: 539.204  Hydrophilic surface: 77.543
 
 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.