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ASINEX-ZINC04454683

 MMsINC code: MMs00338475
Type: Neutral
Formula: C12H15N3O2S
SMILES:   s1c2cc(NC(=O)NCCCO)ccc2nc1C
InChI:   InChI=1/C12H15N3O2S/c1-8-14-10-4-3-9(7-11(10)18-8)15-12(17)13-5-2-6-16/h3-4,7,16H,2,5-6H2,1H3,(H2,13,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.337 g/mol  logS: -2.10482  SlogP: 2.10862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149337  Sterimol/B1: 2.54265  Sterimol/B2: 2.65836  Sterimol/B3: 2.76115
  Sterimol/B4: 6.14769  Sterimol/L: 18.0483 
 
 Surface and Volume Properties
  Accessible surface: 509.91  Positive charged surface: 337.006  Negative charged surface: 172.904  Volume: 244
  Hydrophobic surface: 369.953  Hydrophilic surface: 139.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.