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CHEMBRIDGE-ZINC00172718

 MMsINC code: MMs00592918
Type: Neutral
Formula: C21H16N2OS
SMILES:   s1c2c(nc1-c1cc(NC(=O)Cc3ccccc3)ccc1)cccc2
InChI:   InChI=1/C21H16N2OS/c24-20(13-15-7-2-1-3-8-15)22-17-10-6-9-16(14-17)21-23-18-11-4-5-12-19(18)25-21/h1-12,14H,13H2,(H,22,24)

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Potential Energy
Epot(MMFF94)=89.9582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.438 g/mol  logS: -6.78711  SlogP: 5.14447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040536  Sterimol/B1: 2.46787  Sterimol/B2: 3.25136  Sterimol/B3: 4.13099
  Sterimol/B4: 9.56496  Sterimol/L: 16.5642 
 
 Surface and Volume Properties
  Accessible surface: 615.979  Positive charged surface: 341.313  Negative charged surface: 274.666  Volume: 332.625
  Hydrophobic surface: 553.956  Hydrophilic surface: 62.023
 
 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.