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ENAMINE-ZINC05688423

 MMsINC code: MMs01633171
Type: Tautomer
Formula: C18H22N6S
SMILES:   s1cccc1CN(Cc1nc(nc(n1)N)Nc1ccccc1CC)C
InChI:   InChI=1/C18H22N6S/c1-3-13-7-4-5-9-15(13)20-18-22-16(21-17(19)23-18)12-24(2)11-14-8-6-10-25-14/h4-10H,3,11-12H2,1-2H3,(H3,19,20,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.482 g/mol  logS: -4.94841  SlogP: 3.98607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070016  Sterimol/B1: 2.52707  Sterimol/B2: 3.33677  Sterimol/B3: 4.54111
  Sterimol/B4: 8.8473  Sterimol/L: 17.4152 
 
 Surface and Volume Properties
  Accessible surface: 636.779  Positive charged surface: 410.643  Negative charged surface: 226.136  Volume: 343.125
  Hydrophobic surface: 485.085  Hydrophilic surface: 151.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01633170
ENAMINE-ZINC05688423