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ASINEX-ZINC00973299

 MMsINC code: MMs00226897
Type: Neutral
Formula: C16H11NO4S2
SMILES:   S1\C(=C\c2oc(cc2)-c2ccccc2)\C(=O)N(CC(O)=O)C1=S
InChI:   InChI=1/C16H11NO4S2/c18-14(19)9-17-15(20)13(23-16(17)22)8-11-6-7-12(21-11)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)/b13-8+

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Potential Energy
Epot(MMFF94)=58.1483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.399 g/mol  logS: -6.38054  SlogP: 3.2324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261397  Sterimol/B1: 2.82147  Sterimol/B2: 2.9763  Sterimol/B3: 3.40562
  Sterimol/B4: 8.24984  Sterimol/L: 15.7664 
 
 Surface and Volume Properties
  Accessible surface: 542.193  Positive charged surface: 248.121  Negative charged surface: 294.071  Volume: 293.375
  Hydrophobic surface: 319.36  Hydrophilic surface: 222.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00226898
ASINEX-ZINC00973299