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PUBCHEM-ZINC03815004

 MMsINC code: MMs03077157
Type: Neutral
Formula: C17H19N5O2S
SMILES:   S(Cc1cnc2nc(nc(N)c2c1C)N)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C17H19N5O2S/c1-9-10(7-20-16-14(9)15(18)21-17(19)22-16)8-25-11-4-5-12(23-2)13(6-11)24-3/h4-7H,8H2,1-3H3,(H4,18,19,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.438 g/mol  logS: -5.83208  SlogP: 3.07352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772127  Sterimol/B1: 2.78877  Sterimol/B2: 3.56007  Sterimol/B3: 6.0028
  Sterimol/B4: 6.08807  Sterimol/L: 18.8612 
 
 Surface and Volume Properties
  Accessible surface: 604.775  Positive charged surface: 440.704  Negative charged surface: 157.819  Volume: 324.25
  Hydrophobic surface: 362.443  Hydrophilic surface: 242.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.