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PUBCHEM-ZINC06383636

 MMsINC code: MMs03699011
Type: Neutral
Formula: C16H15NO5S2
SMILES:   s1c(C(OC)=O)c(C)c(C(OC)=O)c1NC(=O)\C=C/c1sccc1
InChI:   InChI=1/C16H15NO5S2/c1-9-12(15(19)21-2)14(24-13(9)16(20)22-3)17-11(18)7-6-10-5-4-8-23-10/h4-8H,1-3H3,(H,17,18)/b7-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.43 g/mol  logS: -4.70922  SlogP: 3.34312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403971  Sterimol/B1: 2.94108  Sterimol/B2: 3.79796  Sterimol/B3: 6.58371
  Sterimol/B4: 7.1486  Sterimol/L: 13.8567 
 
 Surface and Volume Properties
  Accessible surface: 599.662  Positive charged surface: 360.393  Negative charged surface: 239.268  Volume: 313.375
  Hydrophobic surface: 510.868  Hydrophilic surface: 88.794
 
 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.