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IBS-ZINC02421807

 MMsINC code: MMs01858723
Type: Neutral
Formula: C19H22N4OS
SMILES:   s1c2n(nc(c2cc1C(=O)N1CCN(CC1)C)C)-c1cc(ccc1)C
InChI:   InChI=1/C19H22N4OS/c1-13-5-4-6-15(11-13)23-19-16(14(2)20-23)12-17(25-19)18(24)22-9-7-21(3)8-10-22/h4-6,11-12H,7-10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.478 g/mol  logS: -4.83082  SlogP: 3.09144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893088  Sterimol/B1: 2.64507  Sterimol/B2: 2.84424  Sterimol/B3: 5.32661
  Sterimol/B4: 8.32205  Sterimol/L: 16.9842 
 
 Surface and Volume Properties
  Accessible surface: 628.618  Positive charged surface: 415.74  Negative charged surface: 206.726  Volume: 343.75
  Hydrophobic surface: 579.959  Hydrophilic surface: 48.659
 
 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


MMs01858724
IBS-ZINC02421807