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PUBCHEM-ZINC05590982

 MMsINC code: MMs03315672
Type: Ionized
Formula: C19H22ClN2O4S-
SMILES:   Clc1ccc(cc1S(=O)([O-])=[NH])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,(H3,21,22,23,24,25)/p-1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.914 g/mol  logS: -5.70599  SlogP: 4.077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065051  Sterimol/B1: 2.52452  Sterimol/B2: 3.61406  Sterimol/B3: 4.78459
  Sterimol/B4: 9.32085  Sterimol/L: 18.6604 
 
 Surface and Volume Properties
  Accessible surface: 677.882  Positive charged surface: 349.029  Negative charged surface: 328.853  Volume: 370.75
  Hydrophobic surface: 492.331  Hydrophilic surface: 185.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs03315671
PUBCHEM-ZINC05590982