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ASINEX-ZINC05008202

 MMsINC code: MMs00435314
Type: Ionized
Formula: C17H16NO4S-
SMILES:   s1c2c(CC(OC2)(C)C)c(C(=O)[O-])c1NC(=O)c1ccccc1
InChI:   InChI=1/C17H17NO4S/c1-17(2)8-11-12(9-22-17)23-15(13(11)16(20)21)18-14(19)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,18,19)(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.384 g/mol  logS: -4.65714  SlogP: 2.48157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332255  Sterimol/B1: 2.71993  Sterimol/B2: 4.01792  Sterimol/B3: 4.02207
  Sterimol/B4: 4.85339  Sterimol/L: 17.2809 
 
 Surface and Volume Properties
  Accessible surface: 547.915  Positive charged surface: 310.541  Negative charged surface: 237.374  Volume: 298
  Hydrophobic surface: 386.81  Hydrophilic surface: 161.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:


MMs00435313
ASINEX-ZINC05008202