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PUBCHEM-ZINC04550799

 MMsINC code: MMs03132709
Type: Neutral
Formula: C19H25NO5S
SMILES:   S(C)c1ccc(cc1)C(NC(=O)C1CCCCC1C(O)=O)CC(OC)=O
InChI:   InChI=1/C19H25NO5S/c1-25-17(21)11-16(12-7-9-13(26-2)10-8-12)20-18(22)14-5-3-4-6-15(14)19(23)24/h7-10,14-16H,3-6,11H2,1-2H3,(H,20,22)(H,23,24)/t14-,15+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.477 g/mol  logS: -3.93412  SlogP: 3.1154  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113619  Sterimol/B1: 2.33473  Sterimol/B2: 3.78443  Sterimol/B3: 3.83283
  Sterimol/B4: 10.2995  Sterimol/L: 15.5117 
 
 Surface and Volume Properties
  Accessible surface: 635.342  Positive charged surface: 425.262  Negative charged surface: 210.08  Volume: 352
  Hydrophobic surface: 474.176  Hydrophilic surface: 161.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03132710
PUBCHEM-ZINC04550799