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ENAMINE-ZINC00476120

 MMsINC code: MMs01231167
Type: Neutral
Formula: C16H13NOS
SMILES:   s1cccc1CNC(=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C16H13NOS/c18-16(17-11-13-7-4-10-19-13)15-9-3-6-12-5-1-2-8-14(12)15/h1-10H,11H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=63.0831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.352 g/mol  logS: -4.98346  SlogP: 4.0977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280073  Sterimol/B1: 3.38221  Sterimol/B2: 3.49468  Sterimol/B3: 3.85392
  Sterimol/B4: 6.00394  Sterimol/L: 15.8235 
 
 Surface and Volume Properties
  Accessible surface: 500.165  Positive charged surface: 240.498  Negative charged surface: 248.596  Volume: 257.125
  Hydrophobic surface: 461.971  Hydrophilic surface: 38.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.