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OTAVA-ZINC05016947

 MMsINC code: MMs02587511
Type: Neutral
Formula: C24H15N3S
SMILES:   s1c2c(nc1/C(=C/c1c3c([nH]c1-c1ccccc1)cccc3)/C#N)cccc2
InChI:   InChI=1/C24H15N3S/c25-15-17(24-27-21-12-6-7-13-22(21)28-24)14-19-18-10-4-5-11-20(18)26-23(19)16-8-2-1-3-9-16/h1-14,26H/b17-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.471 g/mol  logS: -7.22113  SlogP: 6.50878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443769  Sterimol/B1: 2.55546  Sterimol/B2: 3.50016  Sterimol/B3: 3.66132
  Sterimol/B4: 11.2925  Sterimol/L: 16.2185 
 
 Surface and Volume Properties
  Accessible surface: 636.578  Positive charged surface: 313.536  Negative charged surface: 320.141  Volume: 362.625
  Hydrophobic surface: 539.203  Hydrophilic surface: 97.375
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.