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NCID-ZINC01609990

 MMsINC code: MMs02260917
Type: Neutral
Formula: C17H13NOS
SMILES:   s1c2c(nc1C(O)(C#Cc1ccccc1)C)cccc2
InChI:   InChI=1/C17H13NOS/c1-17(19,12-11-13-7-3-2-4-8-13)16-18-14-9-5-6-10-15(14)20-16/h2-10,19H,1H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=57.2814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.363 g/mol  logS: -4.69618  SlogP: 3.86701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860047  Sterimol/B1: 2.06227  Sterimol/B2: 3.62933  Sterimol/B3: 4.02559
  Sterimol/B4: 7.90888  Sterimol/L: 15.4048 
 
 Surface and Volume Properties
  Accessible surface: 544.541  Positive charged surface: 286.384  Negative charged surface: 258.157  Volume: 272.125
  Hydrophobic surface: 464.826  Hydrophilic surface: 79.715
 
 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.