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NCID-ZINC01622908

 MMsINC code: MMs02270456
Type: Neutral
Formula: C16H14O4S2
SMILES:   S(Sc1ccc(cc1C(O)=O)C)c1ccc(cc1C(O)=O)C
InChI:   InChI=1/C16H14O4S2/c1-9-3-5-13(11(7-9)15(17)18)21-22-14-6-4-10(2)8-12(14)16(19)20/h3-8H,1-2H3,(H,17,18)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.416 g/mol  logS: -6.22058  SlogP: 4.49924  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.200227  Sterimol/B1: 2.20644  Sterimol/B2: 2.89652  Sterimol/B3: 6.20688
  Sterimol/B4: 6.58119  Sterimol/L: 12.7994 
 
 Surface and Volume Properties
  Accessible surface: 543.454  Positive charged surface: 291.327  Negative charged surface: 252.126  Volume: 293.125
  Hydrophobic surface: 373.386  Hydrophilic surface: 170.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02270457
NCID-ZINC01622908