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CHEMBRIDGE-ZINC00306592

 MMsINC code: MMs00605206
Type: Neutral
Formula: C16H19N3O2S
SMILES:   s1c2c(nc1NC(=O)CNC(=O)C1CCCCC1)cccc2
InChI:   InChI=1/C16H19N3O2S/c20-14(10-17-15(21)11-6-2-1-3-7-11)19-16-18-12-8-4-5-9-13(12)22-16/h4-5,8-9,11H,1-3,6-7,10H2,(H,17,21)(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.413 g/mol  logS: -4.90091  SlogP: 2.9313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165678  Sterimol/B1: 2.99521  Sterimol/B2: 3.17782  Sterimol/B3: 4.13432
  Sterimol/B4: 4.27698  Sterimol/L: 19.1975 
 
 Surface and Volume Properties
  Accessible surface: 575.13  Positive charged surface: 376.726  Negative charged surface: 198.403  Volume: 296.375
  Hydrophobic surface: 446.038  Hydrophilic surface: 129.092
 
 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.