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IBS-ZINC02214614

 MMsINC code: MMs01805154
Type: Neutral
Formula: C16H16N4O3S
SMILES:   S(CC(=O)N)c1ncnc2c1oc1nc3CC(OCc3cc12)(C)C
InChI:   InChI=1/C16H16N4O3S/c1-16(2)4-10-8(5-22-16)3-9-12-13(23-14(9)20-10)15(19-7-18-12)24-6-11(17)21/h3,7H,4-6H2,1-2H3,(H2,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.395 g/mol  logS: -5.77354  SlogP: 2.46607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227681  Sterimol/B1: 2.5599  Sterimol/B2: 3.13146  Sterimol/B3: 3.88143
  Sterimol/B4: 6.30198  Sterimol/L: 18.9291 
 
 Surface and Volume Properties
  Accessible surface: 569.551  Positive charged surface: 385.561  Negative charged surface: 178.022  Volume: 297.875
  Hydrophobic surface: 260.506  Hydrophilic surface: 309.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.