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ASINEX-ZINC01793530

 MMsINC code: MMs00257634
Type: Neutral
Formula: C14H11NO5S2
SMILES:   S1\C(=C\c2cc3OCOc3cc2)\C(=O)N(CCC(O)=O)C1=S
InChI:   InChI=1/C14H11NO5S2/c16-12(17)3-4-15-13(18)11(22-14(15)21)6-8-1-2-9-10(5-8)20-7-19-9/h1-2,5-6H,3-4,7H2,(H,16,17)/b11-6+

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Potential Energy
Epot(MMFF94)=49.2029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.376 g/mol  logS: -4.07081  SlogP: 2.0912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682563  Sterimol/B1: 2.62767  Sterimol/B2: 4.35735  Sterimol/B3: 5.09522
  Sterimol/B4: 5.20494  Sterimol/L: 14.8178 
 
 Surface and Volume Properties
  Accessible surface: 531.773  Positive charged surface: 278.852  Negative charged surface: 252.921  Volume: 276.875
  Hydrophobic surface: 249.57  Hydrophilic surface: 282.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00257635
ASINEX-ZINC01793530