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ASINEX-ZINC04596654

 MMsINC code: MMs00354756
Type: Neutral
Formula: C16H11NO4S2
SMILES:   S1\C(=C/c2oc(cc2)-c2ccc(cc2)C(O)=O)\C(=O)N(C)C1=S
InChI:   InChI=1/C16H11NO4S2/c1-17-14(18)13(23-16(17)22)8-11-6-7-12(21-11)9-2-4-10(5-3-9)15(19)20/h2-8H,1H3,(H,19,20)/b13-8+

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Potential Energy
Epot(MMFF94)=63.6505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.399 g/mol  logS: -6.3541  SlogP: 3.4758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00660332  Sterimol/B1: 2.17567  Sterimol/B2: 2.54666  Sterimol/B3: 2.97303
  Sterimol/B4: 8.60703  Sterimol/L: 17.2517 
 
 Surface and Volume Properties
  Accessible surface: 553.208  Positive charged surface: 272.1  Negative charged surface: 281.107  Volume: 292.375
  Hydrophobic surface: 316.709  Hydrophilic surface: 236.499
 
 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


MMs00354757
ASINEX-ZINC04596654