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MAYBRIDGE-ZINC01044618

 MMsINC code: MMs02155641
Type: Neutral
Formula: C22H23F3N4O2S3
SMILES:   s1cccc1-c1n(nc(c1)C(F)(F)F)-c1ccc(S(=O)(=O)\N=C(\SC)/N2CCC(C
C2)C)cc1
InChI:   InChI=1/C22H23F3N4O2S3/c1-15-9-11-28(12-10-15)21(32-2)27-34(30,31)17-7-5-16(6-8-17)29-18(19-4-3-13-33-19)14-20(26-29)22(23,24)25/h3-8,13-15H,9-12H2,1-2H3/b27-21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.644 g/mol  logS: -7.49716  SlogP: 6.0707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705895  Sterimol/B1: 2.38146  Sterimol/B2: 5.09237  Sterimol/B3: 6.2509
  Sterimol/B4: 7.32763  Sterimol/L: 19.5253 
 
 Surface and Volume Properties
  Accessible surface: 759.555  Positive charged surface: 369.3  Negative charged surface: 390.254  Volume: 438.625
  Hydrophobic surface: 519.146  Hydrophilic surface: 240.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.