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PEAKDALE-ZINC01496275

 MMsINC code: MMs02609913
Type: Neutral
Formula: C21H13F3N4O2S
SMILES:   S(=O)(=O)(c1cnc(nc1-c1ccncc1)-c1ccncc1)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C21H13F3N4O2S/c22-21(23,24)16-2-1-3-17(12-16)31(29,30)18-13-27-20(15-6-10-26-11-7-15)28-19(18)14-4-8-25-9-5-14/h1-13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.421 g/mol  logS: -5.8734  SlogP: 4.7637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15394  Sterimol/B1: 2.99865  Sterimol/B2: 5.65154  Sterimol/B3: 5.89769
  Sterimol/B4: 5.96927  Sterimol/L: 14.9641 
 
 Surface and Volume Properties
  Accessible surface: 611.617  Positive charged surface: 329.232  Negative charged surface: 276.008  Volume: 359.125
  Hydrophobic surface: 407.926  Hydrophilic surface: 203.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.