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ASINEX-ZINC00801386

 MMsINC code: MMs00170342
Type: Neutral
Formula: C12H15NO4S
SMILES:   s1cccc1C(OCC(=O)NCC1OCCC1)=O
InChI:   InChI=1/C12H15NO4S/c14-11(13-7-9-3-1-5-16-9)8-17-12(15)10-4-2-6-18-10/h2,4,6,9H,1,3,5,7-8H2,(H,13,14)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.321 g/mol  logS: -2.44087  SlogP: 1.2001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024162  Sterimol/B1: 3.02413  Sterimol/B2: 3.24025  Sterimol/B3: 3.67075
  Sterimol/B4: 3.85151  Sterimol/L: 17.9145 
 
 Surface and Volume Properties
  Accessible surface: 514.563  Positive charged surface: 319.876  Negative charged surface: 194.687  Volume: 242.375
  Hydrophobic surface: 411.745  Hydrophilic surface: 102.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.