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PUBCHEM-ZINC02137210

 MMsINC code: MMs02875784
Type: Neutral
Formula: C16H18N2O5S
SMILES:   S(=O)(=O)(N(CC=C)CC=C)c1ccc(NC(=O)\C=C\C(O)=O)cc1
InChI:   InChI=1/C16H18N2O5S/c1-3-11-18(12-4-2)24(22,23)14-7-5-13(6-8-14)17-15(19)9-10-16(20)21/h3-10H,1-2,11-12H2,(H,17,19)(H,20,21)/b10-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.395 g/mol  logS: -2.99465  SlogP: 1.6286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513774  Sterimol/B1: 2.097  Sterimol/B2: 3.3232  Sterimol/B3: 4.42467
  Sterimol/B4: 7.66946  Sterimol/L: 19.167 
 
 Surface and Volume Properties
  Accessible surface: 589.835  Positive charged surface: 319.19  Negative charged surface: 270.645  Volume: 318.625
  Hydrophobic surface: 300.26  Hydrophilic surface: 289.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02875785
PUBCHEM-ZINC02137210