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PUBCHEM-ZINC05416411

 MMsINC code: MMs03262130
Type: Neutral
Formula: C15H13NOS
SMILES:   s1c2c(nc1C(O)c1ccc(cc1)C)cccc2
InChI:   InChI=1/C15H13NOS/c1-10-6-8-11(9-7-10)14(17)15-16-12-4-2-3-5-13(12)18-15/h2-9,14,17H,1H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=64.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.341 g/mol  logS: -3.91465  SlogP: 3.78192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141999  Sterimol/B1: 2.35146  Sterimol/B2: 3.64035  Sterimol/B3: 4.37652
  Sterimol/B4: 6.42341  Sterimol/L: 14.5513 
 
 Surface and Volume Properties
  Accessible surface: 477.528  Positive charged surface: 254.521  Negative charged surface: 223.007  Volume: 246.375
  Hydrophobic surface: 417.471  Hydrophilic surface: 60.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.