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ENAMINE-ZINC05070273

 MMsINC code: MMs01582373
Type: Neutral
Formula: C21H19NO4S2
SMILES:   S1\C(=C\c2cc(OCc3ccccc3)ccc2)\C(=O)N(CCCC(O)=O)C1=S
InChI:   InChI=1/C21H19NO4S2/c23-19(24)10-5-11-22-20(25)18(28-21(22)27)13-16-8-4-9-17(12-16)26-14-15-6-2-1-3-7-15/h1-4,6-9,12-13H,5,10-11,14H2,(H,23,24)/b18-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.518 g/mol  logS: -6.13576  SlogP: 4.598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126459  Sterimol/B1: 2.56196  Sterimol/B2: 4.39117  Sterimol/B3: 5.09515
  Sterimol/B4: 9.61416  Sterimol/L: 15.7425 
 
 Surface and Volume Properties
  Accessible surface: 691.511  Positive charged surface: 356.03  Negative charged surface: 335.481  Volume: 376
  Hydrophobic surface: 458.277  Hydrophilic surface: 233.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01582374
ENAMINE-ZINC05070273