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IFLAB-ZINC00046753

 MMsINC code: MMs01972292
Type: Ionized
Formula: C12H12NO5S-
SMILES:   s1c(C)c(C)c(C(OC)=O)c1NC(=O)\C=C\C(=O)[O-]
InChI:   InChI=1/C12H13NO5S/c1-6-7(2)19-11(10(6)12(17)18-3)13-8(14)4-5-9(15)16/h4-5H,1-3H3,(H,13,14)(H,15,16)/p-1/b5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.296 g/mol  logS: -3.16968  SlogP: 0.39614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133486  Sterimol/B1: 2.38438  Sterimol/B2: 2.38712  Sterimol/B3: 5.53287
  Sterimol/B4: 5.74445  Sterimol/L: 15.0251 
 
 Surface and Volume Properties
  Accessible surface: 497.972  Positive charged surface: 271.194  Negative charged surface: 226.778  Volume: 247
  Hydrophobic surface: 316.802  Hydrophilic surface: 181.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01972291
IFLAB-ZINC00046753