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CHEMDIV-ZINC00214891

 MMsINC code: MMs00841509
Type: Neutral
Formula: C16H19NO5S
SMILES:   s1c(NC(=O)C2CC=CCC2C(O)=O)c(cc1C)C(OCC)=O
InChI:   InChI=1/C16H19NO5S/c1-3-22-16(21)12-8-9(2)23-14(12)17-13(18)10-6-4-5-7-11(10)15(19)20/h4-5,8,10-11H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)/t10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.396 g/mol  logS: -2.50161  SlogP: 2.83872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470901  Sterimol/B1: 2.52145  Sterimol/B2: 3.01092  Sterimol/B3: 3.85245
  Sterimol/B4: 8.836  Sterimol/L: 15.393 
 
 Surface and Volume Properties
  Accessible surface: 587.231  Positive charged surface: 373.73  Negative charged surface: 213.501  Volume: 303.875
  Hydrophobic surface: 410.191  Hydrophilic surface: 177.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00841510
CHEMDIV-ZINC00214891