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CHEMBLOCK-ZINC04697991

 MMsINC code: MMs00570503
Type: Neutral
Formula: C20H21NO4S2
SMILES:   s1c(ccc1C(=O)NC(C(O)=O)CSCc1ccccc1)C#CC(O)(C)C
InChI:   InChI=1/C20H21NO4S2/c1-20(2,25)11-10-15-8-9-17(27-15)18(22)21-16(19(23)24)13-26-12-14-6-4-3-5-7-14/h3-9,16,25H,12-13H2,1-2H3,(H,21,22)(H,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.523 g/mol  logS: -5.5999  SlogP: 3.25331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721407  Sterimol/B1: 2.30063  Sterimol/B2: 5.13983  Sterimol/B3: 5.84533
  Sterimol/B4: 8.95939  Sterimol/L: 17.3811 
 
 Surface and Volume Properties
  Accessible surface: 726.493  Positive charged surface: 401.437  Negative charged surface: 325.056  Volume: 373.875
  Hydrophobic surface: 494.716  Hydrophilic surface: 231.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00570504
CHEMBLOCK-ZINC04697991