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BACHEM-ZINC02567742

 MMsINC code: MMs00484360
Type: Neutral
Formula: C19H29NO5S
SMILES:   S(Cc1ccc(OC)cc1)CC(C(NC(OC(C)(C)C)=O)C(O)=O)(C)C
InChI:   InChI=1/C19H29NO5S/c1-18(2,3)25-17(23)20-15(16(21)22)19(4,5)12-26-11-13-7-9-14(24-6)10-8-13/h7-10,15H,11-12H2,1-6H3,(H,20,23)(H,21,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.509 g/mol  logS: -4.23287  SlogP: 4.1989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401231  Sterimol/B1: 3.01854  Sterimol/B2: 4.27418  Sterimol/B3: 4.45322
  Sterimol/B4: 4.78314  Sterimol/L: 21.6012 
 
 Surface and Volume Properties
  Accessible surface: 689.658  Positive charged surface: 466.929  Negative charged surface: 222.729  Volume: 370.75
  Hydrophobic surface: 474.315  Hydrophilic surface: 215.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00484361
BACHEM-ZINC02567742