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CHEMDIV-ZINC00263601

 MMsINC code: MMs00847962
Type: Neutral
Formula: C13H17NO4S
SMILES:   S(=O)(=O)(N1CCCC1C(OC)=O)c1ccc(cc1)C
InChI:   InChI=1/C13H17NO4S/c1-10-5-7-11(8-6-10)19(16,17)14-9-3-4-12(14)13(15)18-2/h5-8,12H,3-4,9H2,1-2H3/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.348 g/mol  logS: -2.73291  SlogP: 1.32112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136182  Sterimol/B1: 2.53814  Sterimol/B2: 4.66738  Sterimol/B3: 5.35574
  Sterimol/B4: 6.10158  Sterimol/L: 12.9406 
 
 Surface and Volume Properties
  Accessible surface: 479.479  Positive charged surface: 322.925  Negative charged surface: 156.554  Volume: 255.375
  Hydrophobic surface: 409.518  Hydrophilic surface: 69.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.