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ENAMINE-ZINC03257881

 MMsINC code: MMs01334733
Type: Neutral
Formula: C21H20N2O6S2
SMILES:   s1cccc1S(=O)(=O)N(C)c1ccc(OCC(=O)Nc2cc(ccc2C)C(O)=O)cc1
InChI:   InChI=1/C21H20N2O6S2/c1-14-5-6-15(21(25)26)12-18(14)22-19(24)13-29-17-9-7-16(8-10-17)23(2)31(27,28)20-4-3-11-30-20/h3-12H,13H2,1-2H3,(H,22,24)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.531 g/mol  logS: -5.26399  SlogP: 3.59732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147607  Sterimol/B1: 2.03032  Sterimol/B2: 2.57657  Sterimol/B3: 4.53627
  Sterimol/B4: 8.47097  Sterimol/L: 20.8803 
 
 Surface and Volume Properties
  Accessible surface: 715.93  Positive charged surface: 382.118  Negative charged surface: 333.812  Volume: 396.375
  Hydrophobic surface: 518.196  Hydrophilic surface: 197.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01334734
ENAMINE-ZINC03257881