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ENAMINE-ZINC02654884

 MMsINC code: MMs01278106
Type: Neutral
Formula: C19H12F6N4O3S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F
)cc1
InChI:   InChI=1/C19H12F6N4O3S/c20-18(21,22)12-8-11(9-13(10-12)19(23,24)25)16(30)28-14-2-4-15(5-3-14)33(31,32)29-17-26-6-1-7-27-17/h1-10H,(H,28,30)(H,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.384 g/mol  logS: -6.63441  SlogP: 5.1903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332261  Sterimol/B1: 2.65669  Sterimol/B2: 2.99318  Sterimol/B3: 4.06379
  Sterimol/B4: 7.92423  Sterimol/L: 18.3812 
 
 Surface and Volume Properties
  Accessible surface: 662.926  Positive charged surface: 259.565  Negative charged surface: 403.361  Volume: 361.625
  Hydrophobic surface: 305.627  Hydrophilic surface: 357.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.