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ENAMINE-ZINC03618419

 MMsINC code: MMs01525537
Type: Ionized
Formula: C23H20ClN2O5S-
SMILES:   Clc1ccc(cc1S(=O)([O-])=[NH])C(OC(C(=O)Nc1cc(cc(c1)C)C)c1cccc
c1)=O
InChI:   InChI=1/C23H21ClN2O5S/c1-14-10-15(2)12-18(11-14)26-22(27)21(16-6-4-3-5-7-16)31-23(28)17-8-9-19(24)20(13-17)32(25,29)30/h3-13,21H,1-2H3,(H3,25,26,27,29,30)/p-1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.941 g/mol  logS: -7.46407  SlogP: 4.56074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853089  Sterimol/B1: 2.77509  Sterimol/B2: 6.25284  Sterimol/B3: 6.2779
  Sterimol/B4: 6.60497  Sterimol/L: 19.9186 
 
 Surface and Volume Properties
  Accessible surface: 741.76  Positive charged surface: 340.79  Negative charged surface: 400.97  Volume: 414.125
  Hydrophobic surface: 581.933  Hydrophilic surface: 159.827
 
 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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01525536
ENAMINE-ZINC03618419