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NCID-ZINC01663065

 MMsINC code: MMs02299625
Type: Neutral
Formula: C21H14N2S
SMILES:   s1c2c(nc1-c1cc(C#Cc3ccccc3)c(N)cc1)cccc2
InChI:   InChI=1/C21H14N2S/c22-18-13-12-17(21-23-19-8-4-5-9-20(19)24-21)14-16(18)11-10-15-6-2-1-3-7-15/h1-9,12-14H,22H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.423 g/mol  logS: -7.14623  SlogP: 4.94531  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.9739e-07  Sterimol/B1: 2.17752  Sterimol/B2: 2.19248  Sterimol/B3: 3.31763
  Sterimol/B4: 7.69739  Sterimol/L: 19.2283 
 
 Surface and Volume Properties
  Accessible surface: 604.598  Positive charged surface: 305.094  Negative charged surface: 299.505  Volume: 321.375
  Hydrophobic surface: 534.656  Hydrophilic surface: 69.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.