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CHEMBRIDGE-ZINC00107078

 MMsINC code: MMs00588539
Type: Neutral
Formula: C16H22N4O2S
SMILES:   S(CC(=O)NC1CCCCC1)c1nc(N)c2c(oc(C)c2C)n1
InChI:   InChI=1/C16H22N4O2S/c1-9-10(2)22-15-13(9)14(17)19-16(20-15)23-8-12(21)18-11-6-4-3-5-7-11/h11H,3-8H2,1-2H3,(H,18,21)(H2,17,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.444 g/mol  logS: -6.27042  SlogP: 2.96284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217625  Sterimol/B1: 2.5523  Sterimol/B2: 3.03524  Sterimol/B3: 3.54987
  Sterimol/B4: 5.53124  Sterimol/L: 19.7324 
 
 Surface and Volume Properties
  Accessible surface: 594.757  Positive charged surface: 406.593  Negative charged surface: 182.358  Volume: 315.5
  Hydrophobic surface: 404.856  Hydrophilic surface: 189.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.