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ASINEX-ZINC01793013

 MMsINC code: MMs00257606
Type: Ionized
Formula: C15H16NO4S-
SMILES:   S(C1CC(=O)N(CCCC)C1=O)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C15H17NO4S/c1-2-3-8-16-13(17)9-12(14(16)18)21-11-7-5-4-6-10(11)15(19)20/h4-7,12H,2-3,8-9H2,1H3,(H,19,20)/p-1/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.362 g/mol  logS: -4.16498  SlogP: 1.0698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052808  Sterimol/B1: 2.55294  Sterimol/B2: 3.59127  Sterimol/B3: 4.35682
  Sterimol/B4: 6.3042  Sterimol/L: 15.633 
 
 Surface and Volume Properties
  Accessible surface: 534.205  Positive charged surface: 297.559  Negative charged surface: 236.646  Volume: 280.625
  Hydrophobic surface: 350.155  Hydrophilic surface: 184.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:


MMs00257605
ASINEX-ZINC01793013