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IFLAB-ZINC04247264

MMsINC code: MMs02028597

Type: Neutral
Formula: C18H17NO4S
SMILES:   S1CCC(NC(=O)c2cc3c(cc2OC)cccc3)=C1C(OC)=O
InChI:   InChI=1/C18H17NO4S/c1-22-15-10-12-6-4-3-5-11(12)9-13(15)17(20)19-14-7-8-24-16(14)18(21)23-2/h3-6,9-10H,7-8H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=110.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.403 g/mol  logS: -5.527  SlogP: 3.0997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132134  Sterimol/B1: 2.42118  Sterimol/B2: 2.54203  Sterimol/B3: 2.9933
  Sterimol/B4: 9.37783  Sterimol/L: 14.8851 
 
 Surface and Volume Properties
  Accessible surface: 588.412  Positive charged surface: 392.183  Negative charged surface: 185.158  Volume: 311.625
  Hydrophobic surface: 485.648  Hydrophilic surface: 102.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.