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ASINEX-ZINC04860891

 MMsINC code: MMs00387592
Type: Neutral
Formula: C16H15ClN4O2S2
SMILES:   Clc1ccc(cc1)-c1nsc2c1ncnc2SCC(=O)NCCOC
InChI:   InChI=1/C16H15ClN4O2S2/c1-23-7-6-18-12(22)8-24-16-15-14(19-9-20-16)13(21-25-15)10-2-4-11(17)5-3-10/h2-5,9H,6-8H2,1H3,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.907 g/mol  logS: -5.58201  SlogP: 3.2614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101857  Sterimol/B1: 2.39885  Sterimol/B2: 2.61122  Sterimol/B3: 3.20431
  Sterimol/B4: 6.7108  Sterimol/L: 22.0614 
 
 Surface and Volume Properties
  Accessible surface: 655.332  Positive charged surface: 438.677  Negative charged surface: 216.656  Volume: 336.375
  Hydrophobic surface: 492.432  Hydrophilic surface: 162.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.