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SPECS-ZINC04671279

 MMsINC code: MMs03943483
Type: Neutral
Formula: C19H26N4OS
SMILES:   S(CCC)c1nc(nc(N2CCN(CC2)C)c1)-c1ccc(OC)cc1
InChI:   InChI=1/C19H26N4OS/c1-4-13-25-18-14-17(23-11-9-22(2)10-12-23)20-19(21-18)15-5-7-16(24-3)8-6-15/h5-8,14H,4,9-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.51 g/mol  logS: -5.17082  SlogP: 3.4061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255295  Sterimol/B1: 2.63781  Sterimol/B2: 2.96576  Sterimol/B3: 3.19598
  Sterimol/B4: 12.2236  Sterimol/L: 16.6348 
 
 Surface and Volume Properties
  Accessible surface: 652.391  Positive charged surface: 492.85  Negative charged surface: 154.338  Volume: 358.5
  Hydrophobic surface: 545.099  Hydrophilic surface: 107.292
 
 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


MMs03943484
SPECS-ZINC04671279