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PUBCHEM-ZINC05493905

 MMsINC code: MMs03285933
Type: Ionized
Formula: C13H15FN3O6S-
SMILES:   S(=O)(=O)([O-])N(C)c1ccc(N2CC(OC2=O)CNC(=O)C)cc1F
InChI:   InChI=1/C13H16FN3O6S/c1-8(18)15-6-10-7-17(13(19)23-10)9-3-4-12(11(14)5-9)16(2)24(20,21)22/h3-5,10H,6-7H2,1-2H3,(H,15,18)(H,20,21,22)/p-1/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.342 g/mol  logS: -2.07601  SlogP: 0.1834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523518  Sterimol/B1: 3.63067  Sterimol/B2: 3.87155  Sterimol/B3: 4.12705
  Sterimol/B4: 4.32299  Sterimol/L: 18.1492 
 
 Surface and Volume Properties
  Accessible surface: 559.074  Positive charged surface: 303.895  Negative charged surface: 255.179  Volume: 289
  Hydrophobic surface: 342.578  Hydrophilic surface: 216.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 3  Basic groups: 0
  Chiral centers: 1
 
 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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MMs03285932
PUBCHEM-ZINC05493905