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CHEMBRIDGE-ZINC05015493

 MMsINC code: MMs00826956
Type: Neutral
Formula: C18H17NO5S
SMILES:   s1c(Cc2ccccc2)c(C)c(C(OC)=O)c1NC(=O)\C=C/C(O)=O
InChI:   InChI=1/C18H17NO5S/c1-11-13(10-12-6-4-3-5-7-12)25-17(16(11)18(23)24-2)19-14(20)8-9-15(21)22/h3-9H,10H2,1-2H3,(H,19,20)(H,21,22)/b9-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.402 g/mol  logS: -4.55169  SlogP: 3.01319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116155  Sterimol/B1: 2.89226  Sterimol/B2: 4.71105  Sterimol/B3: 5.04773
  Sterimol/B4: 8.1151  Sterimol/L: 15.0052 
 
 Surface and Volume Properties
  Accessible surface: 610.419  Positive charged surface: 357.124  Negative charged surface: 253.295  Volume: 323.625
  Hydrophobic surface: 458.35  Hydrophilic surface: 152.069
 
 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: no related molecules available.