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NCID-ZINC01582069

 MMsINC code: MMs02239225
Type: Neutral
Formula: C20H18F3N3O2S
SMILES:   S1c2c(N(c3c1cccc3)CCCN1CC(=O)NC(=O)C1)cc(cc2)C(F)(F)F
InChI:   InChI=1/C20H18F3N3O2S/c21-20(22,23)13-6-7-17-15(10-13)26(14-4-1-2-5-16(14)29-17)9-3-8-25-11-18(27)24-19(28)12-25/h1-2,4-7,10H,3,8-9,11-12H2,(H,24,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.443 g/mol  logS: -5.60513  SlogP: 3.9681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840656  Sterimol/B1: 2.87259  Sterimol/B2: 3.54473  Sterimol/B3: 4.17043
  Sterimol/B4: 10.9293  Sterimol/L: 15.1379 
 
 Surface and Volume Properties
  Accessible surface: 619.904  Positive charged surface: 304.534  Negative charged surface: 315.37  Volume: 353.25
  Hydrophobic surface: 343.912  Hydrophilic surface: 275.992
 
 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.