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ASINEX-ZINC04849507

 MMsINC code: MMs00379892
Type: Neutral
Formula: C18H19N3OS2
SMILES:   s1ccnc1NC(=O)CSc1nc2c(cc1CC)cc(cc2C)C
InChI:   InChI=1/C18H19N3OS2/c1-4-13-9-14-8-11(2)7-12(3)16(14)21-17(13)24-10-15(22)20-18-19-5-6-23-18/h5-9H,4,10H2,1-3H3,(H,19,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.502 g/mol  logS: -6.08396  SlogP: 4.60131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172159  Sterimol/B1: 2.08249  Sterimol/B2: 2.53011  Sterimol/B3: 3.46376
  Sterimol/B4: 9.53868  Sterimol/L: 18.7746 
 
 Surface and Volume Properties
  Accessible surface: 623.539  Positive charged surface: 375.586  Negative charged surface: 241.984  Volume: 334.875
  Hydrophobic surface: 485.608  Hydrophilic surface: 137.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.