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NANOSIN-ZINC01514867

 MMsINC code: MMs02198372
Type: Neutral
Formula: C15H10F2N2OS
SMILES:   s1c2c(CCC2)c(C#N)c1NC(=O)c1cc(F)c(F)cc1
InChI:   InChI=1/C15H10F2N2OS/c16-11-5-4-8(6-12(11)17)14(20)19-15-10(7-18)9-2-1-3-13(9)21-15/h4-6H,1-3H2,(H,19,20)

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Potential Energy
Epot(MMFF94)=84.2225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.32 g/mol  logS: -4.83436  SlogP: 3.63892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105851  Sterimol/B1: 2.50915  Sterimol/B2: 2.60996  Sterimol/B3: 2.88863
  Sterimol/B4: 6.90699  Sterimol/L: 16.3005 
 
 Surface and Volume Properties
  Accessible surface: 497.949  Positive charged surface: 260.178  Negative charged surface: 237.772  Volume: 258.375
  Hydrophobic surface: 400.572  Hydrophilic surface: 97.377
 
 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.