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CHEMBLOCK-ZINC02474781

 MMsINC code: MMs00531864
Type: Neutral
Formula: C16H19N5O2S
SMILES:   S(CCOc1ccc(OCCC)cc1)c1[nH]c2ncnc(N)c2n1
InChI:   InChI=1/C16H19N5O2S/c1-2-7-22-11-3-5-12(6-4-11)23-8-9-24-16-20-13-14(17)18-10-19-15(13)21-16/h3-6,10H,2,7-9H2,1H3,(H3,17,18,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.427 g/mol  logS: -5.5513  SlogP: 2.895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00545353  Sterimol/B1: 2.37586  Sterimol/B2: 2.37864  Sterimol/B3: 3.18258
  Sterimol/B4: 5.95294  Sterimol/L: 22.5181 
 
 Surface and Volume Properties
  Accessible surface: 638.769  Positive charged surface: 451.5  Negative charged surface: 187.269  Volume: 320.25
  Hydrophobic surface: 376.673  Hydrophilic surface: 262.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: no related molecules available.