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ASINEX-ZINC04847950

 MMsINC code: MMs00378310
Type: Ionized
Formula: C14H21N2O5S+
SMILES:   S(=O)(=O)(NCC[NH+]1CCOCC1)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C14H20N2O5S/c1-20-14(17)12-2-4-13(5-3-12)22(18,19)15-6-7-16-8-10-21-11-9-16/h2-5,15H,6-11H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.397 g/mol  logS: -1.76957  SlogP: -1.3334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692555  Sterimol/B1: 2.55887  Sterimol/B2: 3.44582  Sterimol/B3: 3.63211
  Sterimol/B4: 8.27802  Sterimol/L: 16.9307 
 
 Surface and Volume Properties
  Accessible surface: 569.751  Positive charged surface: 418.009  Negative charged surface: 151.742  Volume: 299.75
  Hydrophobic surface: 411.277  Hydrophilic surface: 158.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00378309
ASINEX-ZINC04847950