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PUBCHEM-ZINC03810827

 MMsINC code: MMs03076907
Type: Neutral
Formula: C16H20FN3O4S
SMILES:   S1(=O)CCN(CC1)c1ccc(N2CC(OC2=O)CNC(=O)C)cc1F
InChI:   InChI=1/C16H20FN3O4S/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-25(23)7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.417 g/mol  logS: -2.51845  SlogP: 0.8557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494497  Sterimol/B1: 2.72289  Sterimol/B2: 3.43007  Sterimol/B3: 3.86372
  Sterimol/B4: 4.54685  Sterimol/L: 20.4653 
 
 Surface and Volume Properties
  Accessible surface: 599.342  Positive charged surface: 405.871  Negative charged surface: 193.471  Volume: 321.375
  Hydrophobic surface: 442.174  Hydrophilic surface: 157.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.