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CHEMBRIDGE-ZINC00118535

 MMsINC code: MMs00589222
Type: Neutral
Formula: C18H17NO4S
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)c1oc2c(c1)cccc2
InChI:   InChI=1/C18H17NO4S/c1-4-22-18(21)15-10(2)11(3)24-17(15)19-16(20)14-9-12-7-5-6-8-13(12)23-14/h5-9H,4H2,1-3H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.403 g/mol  logS: -6.10093  SlogP: 4.54014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279063  Sterimol/B1: 2.12978  Sterimol/B2: 2.52354  Sterimol/B3: 4.6832
  Sterimol/B4: 10.0829  Sterimol/L: 16.6276 
 
 Surface and Volume Properties
  Accessible surface: 610.337  Positive charged surface: 349.111  Negative charged surface: 255.72  Volume: 316.75
  Hydrophobic surface: 509.443  Hydrophilic surface: 100.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.