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ASINEX-ZINC00549516

 MMsINC code: MMs00139019
Type: Neutral
Formula: C11H15N3OS
SMILES:   s1c2ncnc(NCC(O)C)c2cc1CC
InChI:   InChI=1/C11H15N3OS/c1-3-8-4-9-10(12-5-7(2)15)13-6-14-11(9)16-8/h4,6-7,15H,3,5H2,1-2H3,(H,12,13,14)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.327 g/mol  logS: -3.30022  SlogP: 2.04637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404546  Sterimol/B1: 2.09547  Sterimol/B2: 2.58503  Sterimol/B3: 3.44294
  Sterimol/B4: 7.49396  Sterimol/L: 13.6723 
 
 Surface and Volume Properties
  Accessible surface: 470.083  Positive charged surface: 322.347  Negative charged surface: 142.276  Volume: 227.25
  Hydrophobic surface: 292.331  Hydrophilic surface: 177.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.