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PUBCHEM-ZINC03870910

 MMsINC code: MMs03080042
Type: Neutral
Formula: C20H23F3N4O5S
SMILES:   S(=O)(=O)(NC1=CC=C(N(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)C1=O)c1ccc
cc1)NC
InChI:   InChI=1/C20H23F3N4O5S/c1-12(2)17(18(29)20(21,22)23)25-16(28)11-27-15(13-7-5-4-6-8-13)10-9-14(19(27)30)26-33(31,32)24-3/h4-10,12,17,24,26H,11H2,1-3H3,(H,25,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.487 g/mol  logS: -4.54001  SlogP: 1.4995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606114  Sterimol/B1: 2.70495  Sterimol/B2: 3.64893  Sterimol/B3: 4.18563
  Sterimol/B4: 10.1508  Sterimol/L: 17.5361 
 
 Surface and Volume Properties
  Accessible surface: 686.468  Positive charged surface: 360.901  Negative charged surface: 325.567  Volume: 397.875
  Hydrophobic surface: 379.288  Hydrophilic surface: 307.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.