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ENAMINE-ZINC02652949

 MMsINC code: MMs01276674
Type: Neutral
Formula: C22H19ClN2O5S
SMILES:   Clc1ccc(cc1S(=O)(=O)N)C(OCC(=O)NC(c1ccccc1)c1ccccc1)=O
InChI:   InChI=1/C22H19ClN2O5S/c23-18-12-11-17(13-19(18)31(24,28)29)22(27)30-14-20(26)25-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,21H,14H2,(H,25,26)(H2,24,28,29)

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Potential Energy
Epot(MMFF94)=64.1672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.922 g/mol  logS: -6.43588  SlogP: 3.1455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674853  Sterimol/B1: 2.44581  Sterimol/B2: 3.36837  Sterimol/B3: 5.22292
  Sterimol/B4: 8.54441  Sterimol/L: 19.9225 
 
 Surface and Volume Properties
  Accessible surface: 725.082  Positive charged surface: 353.053  Negative charged surface: 372.029  Volume: 396.25
  Hydrophobic surface: 526.633  Hydrophilic surface: 198.449
 
 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: 1
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Ions/Tautomers related molecules


MMs01276675
ENAMINE-ZINC02652949