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OTAVA-ZINC01751481

 MMsINC code: MMs02561330
Type: Neutral
Formula: C23H16N2OS
SMILES:   s1c2c(nc1C(C(=O)C(c1ccccc1)c1ccccc1)C#N)cccc2
InChI:   InChI=1/C23H16N2OS/c24-15-18(23-25-19-13-7-8-14-20(19)27-23)22(26)21(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,18,21H/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=95.7924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.46 g/mol  logS: -5.99195  SlogP: 5.30468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129556  Sterimol/B1: 2.47893  Sterimol/B2: 3.65158  Sterimol/B3: 4.25218
  Sterimol/B4: 9.59085  Sterimol/L: 15.7967 
 
 Surface and Volume Properties
  Accessible surface: 623.798  Positive charged surface: 313.713  Negative charged surface: 310.086  Volume: 352.375
  Hydrophobic surface: 537.586  Hydrophilic surface: 86.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.