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OAKWOOD-ZINC02528641

 MMsINC code: MMs02544465
Type: Neutral
Formula: C20H25NO4S
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.489 g/mol  logS: -6.83625  SlogP: 5.65877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357748  Sterimol/B1: 2.98621  Sterimol/B2: 3.35432  Sterimol/B3: 3.85588
  Sterimol/B4: 9.58468  Sterimol/L: 18.006 
 
 Surface and Volume Properties
  Accessible surface: 654.658  Positive charged surface: 396.825  Negative charged surface: 257.834  Volume: 362.375
  Hydrophobic surface: 440.322  Hydrophilic surface: 214.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02544466
OAKWOOD-ZINC02528641