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PUBCHEM-ZINC05495271

 MMsINC code: MMs03286247
Type: Neutral
Formula: C13H19N3O5S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CNC(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C13H19N3O5S/c1-8(2)11(12(17)18)16-13(19)15-7-9-3-5-10(6-4-9)22(14,20)21/h3-6,8,11H,7H2,1-2H3,(H,17,18)(H2,14,20,21)(H2,15,16,19)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.21992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.377 g/mol  logS: -2.32543  SlogP: 0.5088  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0571411  Sterimol/B1: 2.95716  Sterimol/B2: 3.33287  Sterimol/B3: 4.36821
  Sterimol/B4: 4.39842  Sterimol/L: 17.4588 
 
 Surface and Volume Properties
  Accessible surface: 565.306  Positive charged surface: 334.896  Negative charged surface: 230.41  Volume: 283.875
  Hydrophobic surface: 258.677  Hydrophilic surface: 306.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03286248
PUBCHEM-ZINC05495271