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CHEMDIV-ZINC03031105

 MMsINC code: MMs00905408
Type: Neutral
Formula: C21H17ClF2N2O4S
SMILES:   Clc1cc(NC(=O)c2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2F)c(OC)cc1
InChI:   InChI=1/C21H17ClF2N2O4S/c1-30-20-9-4-14(22)10-19(20)26-21(27)17-11-16(7-8-18(17)24)31(28,29)25-12-13-2-5-15(23)6-3-13/h2-11,25H,12H2,1H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.892 g/mol  logS: -6.33538  SlogP: 4.624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117616  Sterimol/B1: 2.391  Sterimol/B2: 2.47177  Sterimol/B3: 7.8579
  Sterimol/B4: 8.768  Sterimol/L: 18.1989 
 
 Surface and Volume Properties
  Accessible surface: 703.113  Positive charged surface: 343.536  Negative charged surface: 359.577  Volume: 383.25
  Hydrophobic surface: 580.842  Hydrophilic surface: 122.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.