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ASINEX-ZINC04999210

 MMsINC code: MMs00428127
Type: Neutral
Formula: C11H15N5OS
SMILES:   S(CC(=O)NC(CC)C)c1nc(N)c(cn1)C#N
InChI:   InChI=1/C11H15N5OS/c1-3-7(2)15-9(17)6-18-11-14-5-8(4-12)10(13)16-11/h5,7H,3,6H2,1-2H3,(H,15,17)(H2,13,14,16)/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.341 g/mol  logS: -3.32271  SlogP: 0.937284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455554  Sterimol/B1: 2.32288  Sterimol/B2: 2.4339  Sterimol/B3: 4.64195
  Sterimol/B4: 5.48319  Sterimol/L: 16.4249 
 
 Surface and Volume Properties
  Accessible surface: 513.239  Positive charged surface: 336.098  Negative charged surface: 177.141  Volume: 248.375
  Hydrophobic surface: 228.029  Hydrophilic surface: 285.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.