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CHEMBRIDGE-ZINC02998670

 MMsINC code: MMs00748864
Type: Ionized
Formula: C16H18NO6S-
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)/p-1/b6-5+

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Potential Energy
Epot(MMFF94)=38.4876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.387 g/mol  logS: -4.13044  SlogP: 1.28707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510064  Sterimol/B1: 2.57336  Sterimol/B2: 2.6935  Sterimol/B3: 3.95468
  Sterimol/B4: 9.55132  Sterimol/L: 17.424 
 
 Surface and Volume Properties
  Accessible surface: 590.013  Positive charged surface: 345.539  Negative charged surface: 244.474  Volume: 310.875
  Hydrophobic surface: 339.971  Hydrophilic surface: 250.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00748863
CHEMBRIDGE-ZINC02998670