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ENAMINE-ZINC03392178

 MMsINC code: MMs01414231
Type: Ionized
Formula: C20H22ClN2O6S-
SMILES:   Clc1ccc(OC(C(OCC(=O)NCCc2ccc(S(=O)([O-])=[NH])cc2)=O)(C)C)cc
1
InChI:   InChI=1/C20H23ClN2O6S/c1-20(2,29-16-7-5-15(21)6-8-16)19(25)28-13-18(24)23-12-11-14-3-9-17(10-4-14)30(22,26)27/h3-10H,11-13H2,1-2H3,(H3,22,23,24,26,27)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.923 g/mol  logS: -5.48508  SlogP: 2.37107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301901  Sterimol/B1: 2.18845  Sterimol/B2: 3.67196  Sterimol/B3: 5.28114
  Sterimol/B4: 7.80569  Sterimol/L: 23.0443 
 
 Surface and Volume Properties
  Accessible surface: 748.862  Positive charged surface: 375.074  Negative charged surface: 373.788  Volume: 398.75
  Hydrophobic surface: 536.794  Hydrophilic surface: 212.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  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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Parent related molecule:


MMs01414230
ENAMINE-ZINC03392178