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ASINEX-ZINC04486941

 MMsINC code: MMs00340536
Type: Neutral
Formula: C18H19N2S-
SMILES:   [S-]c1nc(nc2c1cccc2)C1C2CC3CC1CC(C2)C3
InChI:   InChI=1/C18H20N2S/c21-18-14-3-1-2-4-15(14)19-17(20-18)16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16H,5-9H2,(H,19,20,21)/p-1/t10-,11+,12-,13+,16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.43 g/mol  logS: -7.29371  SlogP: 4.0753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111824  Sterimol/B1: 3.84443  Sterimol/B2: 3.86249  Sterimol/B3: 3.92027
  Sterimol/B4: 6.11265  Sterimol/L: 14.2668 
 
 Surface and Volume Properties
  Accessible surface: 502.871  Positive charged surface: 317.873  Negative charged surface: 179.532  Volume: 286.875
  Hydrophobic surface: 413.206  Hydrophilic surface: 89.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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


MMs00340537
ASINEX-ZINC04486941