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PUBCHEM-ZINC05175871

 MMsINC code: MMs03220529
Type: Neutral
Formula: C17H22N4OS
SMILES:   S(C)c1nc(nc(N2CCN(CC2)C)c1)-c1ccc(OC)cc1
InChI:   InChI=1/C17H22N4OS/c1-20-8-10-21(11-9-20)15-12-16(23-3)19-17(18-15)13-4-6-14(22-2)7-5-13/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)=102.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.456 g/mol  logS: -4.64184  SlogP: 2.6259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256428  Sterimol/B1: 2.77764  Sterimol/B2: 3.39491  Sterimol/B3: 3.40355
  Sterimol/B4: 9.60281  Sterimol/L: 16.0573 
 
 Surface and Volume Properties
  Accessible surface: 593.018  Positive charged surface: 431.491  Negative charged surface: 155.828  Volume: 324.25
  Hydrophobic surface: 497.658  Hydrophilic surface: 95.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs03220530
PUBCHEM-ZINC05175871