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ENAMINE-ZINC03521511

 MMsINC code: MMs01489315
Type: Ionized
Formula: C23H20ClN2O6S-
SMILES:   Clc1ccccc1COc1ccccc1C(OC(C(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)C)
=O
InChI:   InChI=1/C23H21ClN2O6S/c1-15(22(27)26-17-10-12-18(13-11-17)33(25,29)30)32-23(28)19-7-3-5-9-21(19)31-14-16-6-2-4-8-20(16)24/h2-13,15H,14H2,1H3,(H3,25,26,27,29,30)/p-1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.94 g/mol  logS: -6.89382  SlogP: 4.341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959006  Sterimol/B1: 2.15039  Sterimol/B2: 4.61682  Sterimol/B3: 6.9928
  Sterimol/B4: 9.48569  Sterimol/L: 19.1784 
 
 Surface and Volume Properties
  Accessible surface: 770.18  Positive charged surface: 349.872  Negative charged surface: 420.308  Volume: 426
  Hydrophobic surface: 582.747  Hydrophilic surface: 187.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01489314
ENAMINE-ZINC03521511