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CHEMBRIDGE-ZINC02812542

 MMsINC code: MMs00717458
Type: Neutral
Formula: C17H18N2O4S
SMILES:   S1\C(=C/c2cc(OCC)c(OCC=C)cc2)\C(=O)N=C1NC(=O)C
InChI:   InChI=1/C17H18N2O4S/c1-4-8-23-13-7-6-12(9-14(13)22-5-2)10-15-16(21)19-17(24-15)18-11(3)20/h4,6-7,9-10H,1,5,8H2,2-3H3,(H,18,19,20,21)/b15-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.407 g/mol  logS: -4.5043  SlogP: 2.7565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213321  Sterimol/B1: 2.44151  Sterimol/B2: 2.57264  Sterimol/B3: 3.50261
  Sterimol/B4: 9.81888  Sterimol/L: 17.4057 
 
 Surface and Volume Properties
  Accessible surface: 629.783  Positive charged surface: 373.98  Negative charged surface: 255.803  Volume: 318
  Hydrophobic surface: 382.035  Hydrophilic surface: 247.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.