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ASINEX-ZINC04400575

 MMsINC code: MMs00333034
Type: Ionized
Formula: C20H28N3OS+
SMILES:   s1c2c(nc1N(C(=O)C1CCCCC1)CC[NH+]1CCCC1)cccc2
InChI:   InChI=1/C20H27N3OS/c24-19(16-8-2-1-3-9-16)23(15-14-22-12-6-7-13-22)20-21-17-10-4-5-11-18(17)25-20/h4-5,10-11,16H,1-3,6-9,12-15H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.53 g/mol  logS: -5.04823  SlogP: 2.8883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661915  Sterimol/B1: 2.67931  Sterimol/B2: 3.52897  Sterimol/B3: 3.94905
  Sterimol/B4: 9.94148  Sterimol/L: 15.3934 
 
 Surface and Volume Properties
  Accessible surface: 625.524  Positive charged surface: 463.853  Negative charged surface: 161.671  Volume: 361.25
  Hydrophobic surface: 571.486  Hydrophilic surface: 54.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00333033
ASINEX-ZINC04400575