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ASINEX-ZINC02494868

 MMsINC code: MMs00273401
Type: Neutral
Formula: C17H12N2O4S2
SMILES:   s1cccc1C(=O)Nc1cc(cc(NC(=O)c2sccc2)c1)C(O)=O
InChI:   InChI=1/C17H12N2O4S2/c20-15(13-3-1-5-24-13)18-11-7-10(17(22)23)8-12(9-11)19-16(21)14-4-2-6-25-14/h1-9H,(H,18,20)(H,19,21)(H,22,23)

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Potential Energy
Epot(MMFF94)=72.5978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.425 g/mol  logS: -4.9076  SlogP: 4.0124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173072  Sterimol/B1: 2.38485  Sterimol/B2: 2.93561  Sterimol/B3: 3.07573
  Sterimol/B4: 10.5221  Sterimol/L: 17.1805 
 
 Surface and Volume Properties
  Accessible surface: 594.882  Positive charged surface: 266.297  Negative charged surface: 328.585  Volume: 315.5
  Hydrophobic surface: 427.379  Hydrophilic surface: 167.503
 
 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


MMs00273402
ASINEX-ZINC02494868