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MAYBRIDGE-ZINC01030365

 MMsINC code: MMs02149377
Type: Neutral
Formula: C19H16F4N4O3S
SMILES:   S(=O)(=O)(NC(=O)Nc1n(nc(C(F)(F)F)c1-c1ccc(F)cc1)C)c1ccc(cc1)
C
InChI:   InChI=1/C19H16F4N4O3S/c1-11-3-9-14(10-4-11)31(29,30)26-18(28)24-17-15(12-5-7-13(20)8-6-12)16(19(21,22)23)25-27(17)2/h3-10H,1-2H3,(H2,24,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.42 g/mol  logS: -6.5212  SlogP: 4.73452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688492  Sterimol/B1: 2.92628  Sterimol/B2: 4.29005  Sterimol/B3: 5.15649
  Sterimol/B4: 7.01351  Sterimol/L: 17.407 
 
 Surface and Volume Properties
  Accessible surface: 640.321  Positive charged surface: 301.67  Negative charged surface: 338.651  Volume: 361.625
  Hydrophobic surface: 421.034  Hydrophilic surface: 219.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.