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ASINEX-ZINC00227521

 MMsINC code: MMs00094620
Type: Neutral
Formula: C18H12N2OS
SMILES:   s1c2c(OC(N)=C(C#N)C2c2ccccc2)c2c1cccc2
InChI:   InChI=1/C18H12N2OS/c19-10-13-15(11-6-2-1-3-7-11)17-16(21-18(13)20)12-8-4-5-9-14(12)22-17/h1-9,15H,20H2/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=61.8116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.373 g/mol  logS: -5.9408  SlogP: 4.11948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14408  Sterimol/B1: 2.17528  Sterimol/B2: 3.18757  Sterimol/B3: 4.89901
  Sterimol/B4: 7.78003  Sterimol/L: 13.3901 
 
 Surface and Volume Properties
  Accessible surface: 525.448  Positive charged surface: 262.888  Negative charged surface: 256.591  Volume: 281.375
  Hydrophobic surface: 406.822  Hydrophilic surface: 118.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.