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OAKWOOD-ZINC02528641

 MMsINC code: MMs02544466
Type: Ionized
Formula: C20H24NO4S-
SMILES:   s1c(cc(NC(OC(C)(C)C)=O)c1C(=O)[O-])-c1ccc(cc1)CC(C)C
InChI:   InChI=1/C20H25NO4S/c1-12(2)10-13-6-8-14(9-7-13)16-11-15(17(26-16)18(22)23)21-19(24)25-20(3,4)5/h6-9,11-12H,10H2,1-5H3,(H,21,24)(H,22,23)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.481 g/mol  logS: -7.0967  SlogP: 4.32407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410004  Sterimol/B1: 2.66385  Sterimol/B2: 3.27783  Sterimol/B3: 4.00921
  Sterimol/B4: 8.97079  Sterimol/L: 19.2396 
 
 Surface and Volume Properties
  Accessible surface: 668.437  Positive charged surface: 396.445  Negative charged surface: 271.993  Volume: 362.875
  Hydrophobic surface: 470.366  Hydrophilic surface: 198.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02544465
OAKWOOD-ZINC02528641