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MAYBRIDGE-ZINC04299567

 MMsINC code: MMs02163353
Type: Neutral
Formula: C18H17NO5S
SMILES:   s1c(C)c(-c2ccccc2)c(C(OCC)=O)c1NC(=O)\C=C\C(O)=O
InChI:   InChI=1/C18H17NO5S/c1-3-24-18(23)16-15(12-7-5-4-6-8-12)11(2)25-17(16)19-13(20)9-10-14(21)22/h4-10H,3H2,1-2H3,(H,19,20)(H,21,22)/b10-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.402 g/mol  logS: -5.50235  SlogP: 3.47952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634737  Sterimol/B1: 2.26987  Sterimol/B2: 2.51557  Sterimol/B3: 5.08466
  Sterimol/B4: 10.3651  Sterimol/L: 18.3238 
 
 Surface and Volume Properties
  Accessible surface: 617.803  Positive charged surface: 342.642  Negative charged surface: 275.161  Volume: 325.75
  Hydrophobic surface: 427.706  Hydrophilic surface: 190.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02163354
MAYBRIDGE-ZINC04299567