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ASINEX-ZINC01325413

 MMsINC code: MMs00234948
Type: Neutral
Formula: C22H20ClNO4S
SMILES:   Clc1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)C(O)=O)CCc1ccccc1
InChI:   InChI=1/C22H20ClNO4S/c23-20-10-6-18(7-11-20)16-24(15-14-17-4-2-1-3-5-17)29(27,28)21-12-8-19(9-13-21)22(25)26/h1-13H,14-16H2,(H,25,26)

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Potential Energy
Epot(MMFF94)=65.8343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.924 g/mol  logS: -5.5994  SlogP: 4.73817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933462  Sterimol/B1: 2.55619  Sterimol/B2: 3.41914  Sterimol/B3: 4.27578
  Sterimol/B4: 11.0092  Sterimol/L: 18.0788 
 
 Surface and Volume Properties
  Accessible surface: 659.411  Positive charged surface: 305.487  Negative charged surface: 353.925  Volume: 387.75
  Hydrophobic surface: 514.155  Hydrophilic surface: 145.256
 
 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


MMs00234949
ASINEX-ZINC01325413