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ASINEX-ZINC03672074

 MMsINC code: MMs00289790
Type: Neutral
Formula: C15H17ClN4OS
SMILES:   Clc1ccc(N2CCN(CC2)CC(=O)Nc2sccn2)cc1
InChI:   InChI=1/C15H17ClN4OS/c16-12-1-3-13(4-2-12)20-8-6-19(7-9-20)11-14(21)18-15-17-5-10-22-15/h1-5,10H,6-9,11H2,(H,17,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.847 g/mol  logS: -3.56111  SlogP: 2.5572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430756  Sterimol/B1: 2.49308  Sterimol/B2: 3.15845  Sterimol/B3: 4.25983
  Sterimol/B4: 5.65667  Sterimol/L: 19.3639 
 
 Surface and Volume Properties
  Accessible surface: 566.368  Positive charged surface: 345.828  Negative charged surface: 220.54  Volume: 300
  Hydrophobic surface: 483.113  Hydrophilic surface: 83.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00289791
ASINEX-ZINC03672074