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PUBCHEM-ZINC06133302

 MMsINC code: MMs03553570
Type: Neutral
Formula: C20H15NO5S2
SMILES:   S1\C(=C/c2ccc(cc2)C(O)=O)\C(=O)N(C(Cc2ccccc2)C(O)=O)C1=S
InChI:   InChI=1/C20H15NO5S2/c22-17-16(11-13-6-8-14(9-7-13)18(23)24)28-20(27)21(17)15(19(25)26)10-12-4-2-1-3-5-12/h1-9,11,15H,10H2,(H,23,24)(H,25,26)/b16-11+/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=105.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.474 g/mol  logS: -6.03256  SlogP: 3.28187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207884  Sterimol/B1: 2.40667  Sterimol/B2: 3.28137  Sterimol/B3: 6.01976
  Sterimol/B4: 8.28148  Sterimol/L: 14.7023 
 
 Surface and Volume Properties
  Accessible surface: 598.978  Positive charged surface: 284.799  Negative charged surface: 314.179  Volume: 354.875
  Hydrophobic surface: 318.142  Hydrophilic surface: 280.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03553571
PUBCHEM-ZINC06133302