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ENAMINE-ZINC03430521

 MMsINC code: MMs01437243
Type: Neutral
Formula: C21H20F3N3O3S2
SMILES:   s1c2cc(NC(=O)C3CCN(S(=O)(=O)c4cc(ccc4)C(F)(F)F)CC3)ccc2nc1C
InChI:   InChI=1/C21H20F3N3O3S2/c1-13-25-18-6-5-16(12-19(18)31-13)26-20(28)14-7-9-27(10-8-14)32(29,30)17-4-2-3-15(11-17)21(22,23)24/h2-6,11-12,14H,7-10H2,1H3,(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.535 g/mol  logS: -5.33768  SlogP: 4.97442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234458  Sterimol/B1: 2.94803  Sterimol/B2: 3.29669  Sterimol/B3: 3.84115
  Sterimol/B4: 5.62785  Sterimol/L: 22.2098 
 
 Surface and Volume Properties
  Accessible surface: 712.522  Positive charged surface: 347.919  Negative charged surface: 364.603  Volume: 397
  Hydrophobic surface: 501.752  Hydrophilic surface: 210.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.