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ASINEX-ZINC01352530

 MMsINC code: MMs00243253
Type: Neutral
Formula: C17H19ClN6OS
SMILES:   Clc1ccccc1Cn1nnc2c1ncnc2SCC(=O)NC(C)(C)C
InChI:   InChI=1/C17H19ClN6OS/c1-17(2,3)21-13(25)9-26-16-14-15(19-10-20-16)24(23-22-14)8-11-6-4-5-7-12(11)18/h4-7,10H,8-9H2,1-3H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.899 g/mol  logS: -5.70708  SlogP: 3.1962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564888  Sterimol/B1: 2.15446  Sterimol/B2: 4.18204  Sterimol/B3: 4.58512
  Sterimol/B4: 6.01659  Sterimol/L: 19.059 
 
 Surface and Volume Properties
  Accessible surface: 632.127  Positive charged surface: 375.53  Negative charged surface: 256.596  Volume: 348.5
  Hydrophobic surface: 409.625  Hydrophilic surface: 222.502
 
 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.