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PUBCHEM-ZINC02723200

 MMsINC code: MMs02912286
Type: Neutral
Formula: C20H17ClF3N3O2S
SMILES:   Clc1ccc(cc1NC(=O)CSc1nccn1-c1ccc(OCC)cc1)C(F)(F)F
InChI:   InChI=1/C20H17ClF3N3O2S/c1-2-29-15-6-4-14(5-7-15)27-10-9-25-19(27)30-12-18(28)26-17-11-13(20(22,23)24)3-8-16(17)21/h3-11H,2,12H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.888 g/mol  logS: -7.49497  SlogP: 5.9855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361649  Sterimol/B1: 2.25538  Sterimol/B2: 3.23872  Sterimol/B3: 4.0811
  Sterimol/B4: 11.1597  Sterimol/L: 18.6749 
 
 Surface and Volume Properties
  Accessible surface: 712.672  Positive charged surface: 354.188  Negative charged surface: 358.484  Volume: 380.75
  Hydrophobic surface: 487.437  Hydrophilic surface: 225.235
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.