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ENAMINE-ZINC06623419

 MMsINC code: MMs01687078
Type: Neutral
Formula: C21H19NO4S2
SMILES:   S(c1cc(ccc1C)C)c1ccc(S(=O)(=O)Nc2ccc(cc2)C(O)=O)cc1
InChI:   InChI=1/C21H19NO4S2/c1-14-3-4-15(2)20(13-14)27-18-9-11-19(12-10-18)28(25,26)22-17-7-5-16(6-8-17)21(23)24/h3-13,22H,1-2H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.518 g/mol  logS: -6.49577  SlogP: 4.95364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906416  Sterimol/B1: 2.58471  Sterimol/B2: 3.38259  Sterimol/B3: 5.38876
  Sterimol/B4: 7.39347  Sterimol/L: 16.7756 
 
 Surface and Volume Properties
  Accessible surface: 663.611  Positive charged surface: 352.19  Negative charged surface: 311.421  Volume: 369.75
  Hydrophobic surface: 459.853  Hydrophilic surface: 203.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01687079
ENAMINE-ZINC06623419