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PUBCHEM-ZINC05888991

 MMsINC code: MMs03430674
Type: Neutral
Formula: C17H20N4O2S
SMILES:   s1cc(c2c1nc(nc2N)N)CCCc1cc(OC)ccc1OC
InChI:   InChI=1/C17H20N4O2S/c1-22-12-6-7-13(23-2)10(8-12)4-3-5-11-9-24-16-14(11)15(18)20-17(19)21-16/h6-9H,3-5H2,1-2H3,(H4,18,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.439 g/mol  logS: -5.38781  SlogP: 3.04814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102229  Sterimol/B1: 2.35818  Sterimol/B2: 4.6487  Sterimol/B3: 5.32537
  Sterimol/B4: 6.13434  Sterimol/L: 16.6138 
 
 Surface and Volume Properties
  Accessible surface: 589.166  Positive charged surface: 409.1  Negative charged surface: 175.214  Volume: 319.5
  Hydrophobic surface: 421.507  Hydrophilic surface: 167.659
 
 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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Ions/Tautomers related molecules: no related molecules available.