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PUBCHEM-ZINC05590983

 MMsINC code: MMs03315673
Type: Neutral
Formula: C19H23ClN2O4S
SMILES:   Clc1ccc(cc1S(=O)(=O)N)C(=O)NC(C)c1ccccc1OCCCC
InChI:   InChI=1/C19H23ClN2O4S/c1-3-4-11-26-17-8-6-5-7-15(17)13(2)22-19(23)14-9-10-16(20)18(12-14)27(21,24)25/h5-10,12-13H,3-4,11H2,1-2H3,(H,22,23)(H2,21,24,25)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.922 g/mol  logS: -5.6816  SlogP: 3.7528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528304  Sterimol/B1: 2.18734  Sterimol/B2: 3.38681  Sterimol/B3: 4.55337
  Sterimol/B4: 9.45078  Sterimol/L: 18.9801 
 
 Surface and Volume Properties
  Accessible surface: 679.411  Positive charged surface: 375.917  Negative charged surface: 303.495  Volume: 367.375
  Hydrophobic surface: 481.132  Hydrophilic surface: 198.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03315674
PUBCHEM-ZINC05590983