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NCID-ZINC01660576

 MMsINC code: MMs02297907
Type: Neutral
Formula: C19H21N3O8S
SMILES:   S(=O)(=O)(NNC(=O)c1ccc(NC(=O)C)cc1OCC)c1cc(C(O)=O)c(OC)cc1
InChI:   InChI=1/C19H21N3O8S/c1-4-30-17-9-12(20-11(2)23)5-7-14(17)18(24)21-22-31(27,28)13-6-8-16(29-3)15(10-13)19(25)26/h5-10,22H,4H2,1-3H3,(H,20,23)(H,21,24)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.456 g/mol  logS: -4.16471  SlogP: 1.3738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550415  Sterimol/B1: 2.11814  Sterimol/B2: 3.65017  Sterimol/B3: 4.41116
  Sterimol/B4: 11.0446  Sterimol/L: 17.2915 
 
 Surface and Volume Properties
  Accessible surface: 712.947  Positive charged surface: 447.192  Negative charged surface: 265.754  Volume: 382.375
  Hydrophobic surface: 424.179  Hydrophilic surface: 288.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02297908
NCID-ZINC01660576