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PUBCHEM-ZINC05968181

 MMsINC code: MMs03467806
Type: Neutral
Formula: C17H15NOS
SMILES:   s1c2c(cccc2)c(O)c1/C(=N\c1ccc(cc1)C)/C
InChI:   InChI=1/C17H15NOS/c1-11-7-9-13(10-8-11)18-12(2)17-16(19)14-5-3-4-6-15(14)20-17/h3-10,19H,1-2H3/b18-12-

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Potential Energy
Epot(MMFF94)=79.3017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.379 g/mol  logS: -5.3811  SlogP: 5.05602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239628  Sterimol/B1: 2.15774  Sterimol/B2: 3.75434  Sterimol/B3: 4.15738
  Sterimol/B4: 9.01254  Sterimol/L: 11.852 
 
 Surface and Volume Properties
  Accessible surface: 504.992  Positive charged surface: 281.283  Negative charged surface: 220.216  Volume: 274.25
  Hydrophobic surface: 465.011  Hydrophilic surface: 39.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.