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ENAMINE-ZINC02624930

 MMsINC code: MMs01258012
Type: Neutral
Formula: C20H19ClN2O4S
SMILES:   Clc1ccc(cc1S(=O)(=O)NCc1occc1)C(=O)Nc1cccc(C)c1C
InChI:   InChI=1/C20H19ClN2O4S/c1-13-5-3-7-18(14(13)2)23-20(24)15-8-9-17(21)19(11-15)28(25,26)22-12-16-6-4-10-27-16/h3-11,22H,12H2,1-2H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.901 g/mol  logS: -6.081  SlogP: 4.54704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557603  Sterimol/B1: 2.83367  Sterimol/B2: 3.33076  Sterimol/B3: 5.26598
  Sterimol/B4: 6.19691  Sterimol/L: 20.3113 
 
 Surface and Volume Properties
  Accessible surface: 651.152  Positive charged surface: 303.158  Negative charged surface: 347.994  Volume: 363.125
  Hydrophobic surface: 524.576  Hydrophilic surface: 126.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.