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IFLAB-ZINC02456007

 MMsINC code: MMs01989411
Type: Neutral
Formula: C19H20N2O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)NC(C(O)=O)c1ccccc1
InChI:   InChI=1/C19H20N2O5S/c22-18(20-17(19(23)24)14-6-2-1-3-7-14)15-8-10-16(11-9-15)27(25,26)21-12-4-5-13-21/h1-3,6-11,17H,4-5,12-13H2,(H,20,22)(H,23,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.444 g/mol  logS: -3.76069  SlogP: 2.1223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716474  Sterimol/B1: 2.42152  Sterimol/B2: 3.86297  Sterimol/B3: 4.4736
  Sterimol/B4: 7.27292  Sterimol/L: 16.5549 
 
 Surface and Volume Properties
  Accessible surface: 642.155  Positive charged surface: 359.319  Negative charged surface: 282.836  Volume: 346.875
  Hydrophobic surface: 467.299  Hydrophilic surface: 174.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01989412
IFLAB-ZINC02456007