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PUBCHEM-ZINC03937836

 MMsINC code: MMs03084875
Type: Neutral
Formula: C23H17ClF4N2O5S
SMILES:   Clc1cc(C(=O)c2cc(cc(F)c2)C(F)(F)F)c(OCC(=O)Nc2ccc(S(=O)(=O)N
)cc2C)cc1
InChI:   InChI=1/C23H17ClF4N2O5S/c1-12-6-17(36(29,33)34)3-4-19(12)30-21(31)11-35-20-5-2-15(24)10-18(20)22(32)13-7-14(23(26,27)28)9-16(25)8-13/h2-10H,11H2,1H3,(H,30,31)(H2,29,33,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.909 g/mol  logS: -7.9774  SlogP: 5.01372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591529  Sterimol/B1: 3.12476  Sterimol/B2: 4.20758  Sterimol/B3: 4.73805
  Sterimol/B4: 10.3546  Sterimol/L: 18.6799 
 
 Surface and Volume Properties
  Accessible surface: 767.176  Positive charged surface: 306.925  Negative charged surface: 460.251  Volume: 425.5
  Hydrophobic surface: 468.847  Hydrophilic surface: 298.329
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03084876
PUBCHEM-ZINC03937836