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IFLAB-ZINC02723443

 MMsINC code: MMs02002514
Type: Neutral
Formula: C22H17FN4O4S
SMILES:   S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(=O)Nc1oc(nn1)-c1ccc(F)cc1
InChI:   InChI=1/C22H17FN4O4S/c1-27(18-5-3-2-4-6-18)32(29,30)19-13-9-15(10-14-19)20(28)24-22-26-25-21(31-22)16-7-11-17(23)12-8-16/h2-14H,1H3,(H,24,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.466 g/mol  logS: -7.95604  SlogP: 3.9531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309191  Sterimol/B1: 2.38072  Sterimol/B2: 2.55064  Sterimol/B3: 4.92177
  Sterimol/B4: 6.97163  Sterimol/L: 22.9697 
 
 Surface and Volume Properties
  Accessible surface: 702.639  Positive charged surface: 355.514  Negative charged surface: 347.125  Volume: 390
  Hydrophobic surface: 530.039  Hydrophilic surface: 172.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.