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ENAMINE-ZINC06598400

 MMsINC code: MMs01682539
Type: Neutral
Formula: C16H11ClF3N3O2S
SMILES:   Clc1cc(cnc1SCC(=O)N1CC(=O)Nc2c1cccc2)C(F)(F)F
InChI:   InChI=1/C16H11ClF3N3O2S/c17-10-5-9(16(18,19)20)6-21-15(10)26-8-14(25)23-7-13(24)22-11-3-1-2-4-12(11)23/h1-6H,7-8H2,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.796 g/mol  logS: -5.49161  SlogP: 4.1427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016354  Sterimol/B1: 2.86445  Sterimol/B2: 3.08032  Sterimol/B3: 4.51501
  Sterimol/B4: 6.27772  Sterimol/L: 17.898 
 
 Surface and Volume Properties
  Accessible surface: 587.05  Positive charged surface: 255.967  Negative charged surface: 331.083  Volume: 308.75
  Hydrophobic surface: 342.665  Hydrophilic surface: 244.385
 
 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.