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IBS-ZINC06661888

 MMsINC code: MMs01962266
Type: Ionized
Formula: C14H16NO6S-
SMILES:   s1c2c(CC(OC2)(C)C)c(C(=O)[O-])c1NC(=O)C(OCC)=O
InChI:   InChI=1/C14H17NO6S/c1-4-20-13(19)10(16)15-11-9(12(17)18)7-5-14(2,3)21-6-8(7)22-11/h4-6H2,1-3H3,(H,15,16)(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.349 g/mol  logS: -3.62462  SlogP: 0.73087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306115  Sterimol/B1: 3.17326  Sterimol/B2: 3.42766  Sterimol/B3: 3.43941
  Sterimol/B4: 5.80351  Sterimol/L: 18.0246 
 
 Surface and Volume Properties
  Accessible surface: 542.132  Positive charged surface: 335.72  Negative charged surface: 206.412  Volume: 281.125
  Hydrophobic surface: 308.223  Hydrophilic surface: 233.909
 
 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:


MMs01962265
IBS-ZINC06661888