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CHEMSTAR-ZINC02312468

MMsINC code: MMs01080990

Type: Neutral
Formula: C16H18N2O5S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CNC(=O)c1c(OC)cccc1OC
InChI:   InChI=1/C16H18N2O5S/c1-22-13-4-3-5-14(23-2)15(13)16(19)18-10-11-6-8-12(9-7-11)24(17,20)21/h3-9H,10H2,1-2H3,(H,18,19)(H2,17,20,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=54.0277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.395 g/mol  logS: -3.62628  SlogP: 1.5476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077793  Sterimol/B1: 2.35164  Sterimol/B2: 3.86209  Sterimol/B3: 4.36903
  Sterimol/B4: 9.52351  Sterimol/L: 16.6455 
 
 Surface and Volume Properties
  Accessible surface: 607.558  Positive charged surface: 389.125  Negative charged surface: 218.433  Volume: 310.125
  Hydrophobic surface: 423.47  Hydrophilic surface: 184.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs01080991
CHEMSTAR-ZINC02312468