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ENAMINE-ZINC06603539

 MMsINC code: MMs01684355
Type: Neutral
Formula: C18H14N2O4S
SMILES:   s1c2c(nc1C(O)C(O)C(OCc1ccc(cc1)C#N)=O)cccc2
InChI:   InChI=1/C18H14N2O4S/c19-9-11-5-7-12(8-6-11)10-24-18(23)16(22)15(21)17-20-13-3-1-2-4-14(13)25-17/h1-8,15-16,21-22H,10H2/t15-,16+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.386 g/mol  logS: -3.99729  SlogP: 2.66758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050451  Sterimol/B1: 3.30646  Sterimol/B2: 4.08847  Sterimol/B3: 4.77793
  Sterimol/B4: 5.32815  Sterimol/L: 19.2727 
 
 Surface and Volume Properties
  Accessible surface: 608.939  Positive charged surface: 319.107  Negative charged surface: 289.832  Volume: 317
  Hydrophobic surface: 404.469  Hydrophilic surface: 204.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.