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CHEMDIV-ZINC02939328

 MMsINC code: MMs00894579
Type: Neutral
Formula: C20H23ClN2O5S
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(CC2)CC(=O)c2cc(OC)ccc2OC)cc1
InChI:   InChI=1/C20H23ClN2O5S/c1-27-16-5-8-20(28-2)18(13-16)19(24)14-22-9-11-23(12-10-22)29(25,26)17-6-3-15(21)4-7-17/h3-8,13H,9-12,14H2,1-2H3

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Potential Energy
Epot(MMFF94)=123.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.932 g/mol  logS: -4.27947  SlogP: 2.5464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101153  Sterimol/B1: 2.62541  Sterimol/B2: 4.05225  Sterimol/B3: 5.28989
  Sterimol/B4: 9.00387  Sterimol/L: 16.0932 
 
 Surface and Volume Properties
  Accessible surface: 686.261  Positive charged surface: 442.211  Negative charged surface: 244.05  Volume: 383.25
  Hydrophobic surface: 592.882  Hydrophilic surface: 93.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs00894580
CHEMDIV-ZINC02939328