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CHEMBRIDGE-ZINC02998670

 MMsINC code: MMs00748863
Type: Neutral
Formula: C16H19NO6S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OCC)=O)c1NC(=O)\C=C\C(O)=O
InChI:   InChI=1/C16H19NO6S/c1-4-22-15(21)13-9-7-16(2,3)23-8-10(9)24-14(13)17-11(18)5-6-12(19)20/h5-6H,4,7-8H2,1-3H3,(H,17,18)(H,19,20)/b6-5+

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Potential Energy
Epot(MMFF94)=68.2411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.395 g/mol  logS: -3.86999  SlogP: 2.62177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537989  Sterimol/B1: 2.48874  Sterimol/B2: 2.53132  Sterimol/B3: 4.73097
  Sterimol/B4: 10.0825  Sterimol/L: 17.7186 
 
 Surface and Volume Properties
  Accessible surface: 606.985  Positive charged surface: 368.387  Negative charged surface: 238.599  Volume: 312.5
  Hydrophobic surface: 351.04  Hydrophilic surface: 255.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00748864
CHEMBRIDGE-ZINC02998670