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PUBCHEM-ZINC06204815

 MMsINC code: MMs03612512
Type: Neutral
Formula: C21H16F3N3OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1ccc(cc1)C)C)-c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C21H16F3N3OS/c1-12-6-8-15(9-7-12)25-19(28)18-11-17-13(2)26-27(20(17)29-18)16-5-3-4-14(10-16)21(22,23)24/h3-11H,1-2H3,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.439 g/mol  logS: -7.77049  SlogP: 6.28644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247358  Sterimol/B1: 3.40518  Sterimol/B2: 3.59329  Sterimol/B3: 4.25097
  Sterimol/B4: 7.12932  Sterimol/L: 20.0023 
 
 Surface and Volume Properties
  Accessible surface: 669.622  Positive charged surface: 292.739  Negative charged surface: 371.086  Volume: 359.75
  Hydrophobic surface: 510.775  Hydrophilic surface: 158.847
 
 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.