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ASINEX-ZINC00191484

 MMsINC code: MMs00088868
Type: Neutral
Formula: C16H19N3O2S
SMILES:   s1c2cc(NC(=O)C3CCCCC3)ccc2nc1NC(=O)C
InChI:   InChI=1/C16H19N3O2S/c1-10(20)17-16-19-13-8-7-12(9-14(13)22-16)18-15(21)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H,18,21)(H,17,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.413 g/mol  logS: -4.93779  SlogP: 3.7735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201052  Sterimol/B1: 2.86042  Sterimol/B2: 3.43194  Sterimol/B3: 3.51646
  Sterimol/B4: 4.78449  Sterimol/L: 19.1945 
 
 Surface and Volume Properties
  Accessible surface: 565.792  Positive charged surface: 366.156  Negative charged surface: 199.636  Volume: 296.625
  Hydrophobic surface: 448.717  Hydrophilic surface: 117.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.