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ASINEX-ZINC04983918

 MMsINC code: MMs00422014
Type: Ionized
Formula: C13H20N3O3S+
SMILES:   s1ccnc1NC(=O)C[NH+]1CC(CCC1)C(OCC)=O
InChI:   InChI=1/C13H19N3O3S/c1-2-19-12(18)10-4-3-6-16(8-10)9-11(17)15-13-14-5-7-20-13/h5,7,10H,2-4,6,8-9H2,1H3,(H,14,15,17)/p+1/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.387 g/mol  logS: -1.97608  SlogP: -0.0604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500585  Sterimol/B1: 2.78029  Sterimol/B2: 3.413  Sterimol/B3: 4.45956
  Sterimol/B4: 4.78044  Sterimol/L: 19.145 
 
 Surface and Volume Properties
  Accessible surface: 553.056  Positive charged surface: 394.354  Negative charged surface: 158.703  Volume: 280.375
  Hydrophobic surface: 408.668  Hydrophilic surface: 144.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00422013
ASINEX-ZINC04983918