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CHEMBRIDGE-ZINC00453192

 MMsINC code: MMs00619496
Type: Neutral
Formula: C17H15NOS
SMILES:   s1cc(nc1-c1ccc(O)cc1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C17H15NOS/c1-11-3-4-14(9-12(11)2)16-10-20-17(18-16)13-5-7-15(19)8-6-13/h3-10,19H,1-2H3

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Potential Energy
Epot(MMFF94)=72.4011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.379 g/mol  logS: -5.92124  SlogP: 4.79954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00651302  Sterimol/B1: 2.31386  Sterimol/B2: 2.51551  Sterimol/B3: 3.86856
  Sterimol/B4: 5.58336  Sterimol/L: 16.4202 
 
 Surface and Volume Properties
  Accessible surface: 521.377  Positive charged surface: 269.822  Negative charged surface: 251.555  Volume: 275.5
  Hydrophobic surface: 458.542  Hydrophilic surface: 62.835
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.