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IBS-ZINC02408233

 MMsINC code: MMs01854311
Type: Neutral
Formula: C19H22N4OS
SMILES:   s1c2n(nc(c2cc1C(=O)N1CCN(CC1)C)C)-c1ccccc1C
InChI:   InChI=1/C19H22N4OS/c1-13-6-4-5-7-16(13)23-19-15(14(2)20-23)12-17(25-19)18(24)22-10-8-21(3)9-11-22/h4-7,12H,8-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.478 g/mol  logS: -4.51737  SlogP: 3.09144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478565  Sterimol/B1: 2.75853  Sterimol/B2: 4.20812  Sterimol/B3: 5.8751
  Sterimol/B4: 6.01418  Sterimol/L: 16.1527 
 
 Surface and Volume Properties
  Accessible surface: 613.873  Positive charged surface: 411.501  Negative charged surface: 196.844  Volume: 341.125
  Hydrophobic surface: 569.469  Hydrophilic surface: 44.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01854312
IBS-ZINC02408233