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PUBCHEM-ZINC05493905

 MMsINC code: MMs03285932
Type: Neutral
Formula: C13H16FN3O6S
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)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=29.1581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.35 g/mol  logS: -2.00449  SlogP: -0.0397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618649  Sterimol/B1: 3.12304  Sterimol/B2: 3.89491  Sterimol/B3: 4.04508
  Sterimol/B4: 4.50604  Sterimol/L: 18.2243 
 
 Surface and Volume Properties
  Accessible surface: 567.67  Positive charged surface: 338.245  Negative charged surface: 229.425  Volume: 289.75
  Hydrophobic surface: 347.054  Hydrophilic surface: 220.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03285933
PUBCHEM-ZINC05493905