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CHEMBRIDGE-ZINC00069837

 MMsINC code: MMs00585880
Type: Neutral
Formula: C12H17N3O2S
SMILES:   S(CC(=O)N1CCOCC1)c1nc(cc(n1)C)C
InChI:   InChI=1/C12H17N3O2S/c1-9-7-10(2)14-12(13-9)18-8-11(16)15-3-5-17-6-4-15/h7H,3-6,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.353 g/mol  logS: -2.89572  SlogP: 1.04434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306656  Sterimol/B1: 1.969  Sterimol/B2: 2.78959  Sterimol/B3: 3.22452
  Sterimol/B4: 6.8855  Sterimol/L: 15.806 
 
 Surface and Volume Properties
  Accessible surface: 504.177  Positive charged surface: 358.649  Negative charged surface: 145.527  Volume: 251.875
  Hydrophobic surface: 399.583  Hydrophilic surface: 104.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.