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ASINEX-ZINC04861180

 MMsINC code: MMs00387882
Type: Neutral
Formula: C16H19N3O2S
SMILES:   S(CC(=O)c1ccc(OCC)cc1)c1nnc(n1C)C1CC1
InChI:   InChI=1/C16H19N3O2S/c1-3-21-13-8-6-11(7-9-13)14(20)10-22-16-18-17-15(19(16)2)12-4-5-12/h6-9,12H,3-5,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.413 g/mol  logS: -4.27116  SlogP: 3.4254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127699  Sterimol/B1: 2.57667  Sterimol/B2: 2.71069  Sterimol/B3: 3.17171
  Sterimol/B4: 6.73648  Sterimol/L: 19.0389 
 
 Surface and Volume Properties
  Accessible surface: 596.682  Positive charged surface: 378.385  Negative charged surface: 218.298  Volume: 307.375
  Hydrophobic surface: 423.984  Hydrophilic surface: 172.698
 
 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.