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CHEMDIV-ZINC03023729

 MMsINC code: MMs00903701
Type: Neutral
Formula: C23H21ClF2N2O5S
SMILES:   Clc1cc(NC(=O)c2cc(S(=O)(=O)N(CC3OCCC3)Cc3occc3)ccc2F)ccc1F
InChI:   InChI=1/C23H21ClF2N2O5S/c24-20-11-15(5-7-22(20)26)27-23(29)19-12-18(6-8-21(19)25)34(30,31)28(13-16-3-1-9-32-16)14-17-4-2-10-33-17/h1,3,5-9,11-12,17H,2,4,10,13-14H2,(H,27,29)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.945 g/mol  logS: -6.80717  SlogP: 5.0998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984072  Sterimol/B1: 2.51684  Sterimol/B2: 3.37172  Sterimol/B3: 6.19674
  Sterimol/B4: 7.44715  Sterimol/L: 19.6366 
 
 Surface and Volume Properties
  Accessible surface: 703.003  Positive charged surface: 353.564  Negative charged surface: 349.439  Volume: 423.625
  Hydrophobic surface: 613.091  Hydrophilic surface: 89.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.