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ASINEX-ZINC00314619

 MMsINC code: MMs00116834
Type: Neutral
Formula: C18H15NS
SMILES:   S1c2c3N(CC4C(C=CC4)c3ccc2)c2c1cccc2
InChI:   InChI=1/C18H15NS/c1-2-9-16-15(8-1)19-11-12-5-3-6-13(12)14-7-4-10-17(20-16)18(14)19/h1-4,6-10,12-13H,5,11H2/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.391 g/mol  logS: -4.41154  SlogP: 4.9626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368765  Sterimol/B1: 2.58969  Sterimol/B2: 3.14524  Sterimol/B3: 3.32757
  Sterimol/B4: 7.57971  Sterimol/L: 13.3172 
 
 Surface and Volume Properties
  Accessible surface: 468.629  Positive charged surface: 264.682  Negative charged surface: 203.948  Volume: 265.75
  Hydrophobic surface: 393.139  Hydrophilic surface: 75.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.