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ENAMINE-ZINC03521504

 MMsINC code: MMs01489311
Type: Ionized
Formula: C23H20ClN2O6S-
SMILES:   Clc1ccc(cc1)COc1ccccc1C(OC(C(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)
C)=O
InChI:   InChI=1/C23H21ClN2O6S/c1-15(22(27)26-18-10-12-19(13-11-18)33(25,29)30)32-23(28)20-4-2-3-5-21(20)31-14-16-6-8-17(24)9-7-16/h2-13,15H,14H2,1H3,(H3,25,26,27,29,30)/p-1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.517 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: 0.0814137  Sterimol/B1: 2.10876  Sterimol/B2: 5.48346  Sterimol/B3: 7.29363
  Sterimol/B4: 9.72645  Sterimol/L: 18.9613 
 
 Surface and Volume Properties
  Accessible surface: 773.407  Positive charged surface: 351.536  Negative charged surface: 421.871  Volume: 424.625
  Hydrophobic surface: 584.399  Hydrophilic surface: 189.008
 
 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:


MMs01489310
ENAMINE-ZINC03521504