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PUBCHEM-ZINC03042900

 MMsINC code: MMs02984953
Type: Neutral
Formula: C20H18F3N3O2S
SMILES:   S1CC(=O)Nc2cc(ccc12)C(=O)N1CCN(CC1)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C20H18F3N3O2S/c21-20(22,23)14-2-1-3-15(11-14)25-6-8-26(9-7-25)19(28)13-4-5-17-16(10-13)24-18(27)12-29-17/h1-5,10-11H,6-9,12H2,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.443 g/mol  logS: -5.72449  SlogP: 4.0235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639477  Sterimol/B1: 2.32043  Sterimol/B2: 2.88415  Sterimol/B3: 4.9517
  Sterimol/B4: 7.18591  Sterimol/L: 18.8586 
 
 Surface and Volume Properties
  Accessible surface: 626.203  Positive charged surface: 325.552  Negative charged surface: 300.651  Volume: 352.125
  Hydrophobic surface: 367.785  Hydrophilic surface: 258.418
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.