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ENAMINE-ZINC07141069

 MMsINC code: MMs01722715
Type: Neutral
Formula: C19H15N3O2S
SMILES:   s1cccc1-c1nc2n(nc(c2c(c1)C(O)=O)C)-c1ccc(cc1)C
InChI:   InChI=1/C19H15N3O2S/c1-11-5-7-13(8-6-11)22-18-17(12(2)21-22)14(19(23)24)10-15(20-18)16-4-3-9-25-16/h3-10H,1-2H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.414 g/mol  logS: -6.13883  SlogP: 4.46404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255534  Sterimol/B1: 2.71508  Sterimol/B2: 2.80477  Sterimol/B3: 6.70923
  Sterimol/B4: 7.26185  Sterimol/L: 15.2889 
 
 Surface and Volume Properties
  Accessible surface: 582.607  Positive charged surface: 299.155  Negative charged surface: 277.783  Volume: 320.25
  Hydrophobic surface: 482.515  Hydrophilic surface: 100.092
 
 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


MMs01722716
ENAMINE-ZINC07141069