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ASINEX-ZINC00184019

 MMsINC code: MMs00087246
Type: Neutral
Formula: C16H15N3OS2
SMILES:   s1c2cc(N)ccc2nc1SCC(=O)Nc1ccccc1C
InChI:   InChI=1/C16H15N3OS2/c1-10-4-2-3-5-12(10)18-15(20)9-21-16-19-13-7-6-11(17)8-14(13)22-16/h2-8H,9,17H2,1H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.448 g/mol  logS: -5.57091  SlogP: 3.91772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00839882  Sterimol/B1: 2.04631  Sterimol/B2: 2.4178  Sterimol/B3: 2.97141
  Sterimol/B4: 6.97365  Sterimol/L: 19.3143 
 
 Surface and Volume Properties
  Accessible surface: 578.461  Positive charged surface: 322.416  Negative charged surface: 256.045  Volume: 299
  Hydrophobic surface: 425.997  Hydrophilic surface: 152.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.