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PUBCHEM-ZINC02380712

 MMsINC code: MMs02885981
Type: Neutral
Formula: C19H15F3N4O3S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2ccc(cc2)C(F)(F)F)cc1
InChI:   InChI=1/C19H15F3N4O3S/c1-12-10-11-23-18(24-12)26-30(28,29)16-8-6-15(7-9-16)25-17(27)13-2-4-14(5-3-13)19(20,21)22/h2-11H,1H3,(H,25,27)(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.414 g/mol  logS: -5.89125  SlogP: 4.16842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521135  Sterimol/B1: 2.48759  Sterimol/B2: 2.49094  Sterimol/B3: 5.66027
  Sterimol/B4: 8.41996  Sterimol/L: 19.0649 
 
 Surface and Volume Properties
  Accessible surface: 653.935  Positive charged surface: 307.74  Negative charged surface: 346.195  Volume: 352.5
  Hydrophobic surface: 406.453  Hydrophilic surface: 247.482
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.