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PUBCHEM-ZINC05931258

 MMsINC code: MMs03449779
Type: Neutral
Formula: C14H12N2OS
SMILES:   S(=O)(c1cccc(N)c1C#N)c1cc(ccc1)C
InChI:   InChI=1/C14H12N2OS/c1-10-4-2-5-11(8-10)18(17)14-7-3-6-13(16)12(14)9-15/h2-8H,16H2,1H3/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.329 g/mol  logS: -4.04464  SlogP: 2.6156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121273  Sterimol/B1: 2.51722  Sterimol/B2: 3.43428  Sterimol/B3: 4.74816
  Sterimol/B4: 6.30599  Sterimol/L: 12.5738 
 
 Surface and Volume Properties
  Accessible surface: 458.486  Positive charged surface: 263.107  Negative charged surface: 195.379  Volume: 238.75
  Hydrophobic surface: 317.065  Hydrophilic surface: 141.421
 
 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.