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PUBCHEM-ZINC00981718

 MMsINC code: MMs02748602
Type: Neutral
Formula: C15H15NO4S
SMILES:   S1\C(=C/c2cc(ccc2)C)\C(=O)N(C(C(OC)=O)C)C1=O
InChI:   InChI=1/C15H15NO4S/c1-9-5-4-6-11(7-9)8-12-13(17)16(15(19)21-12)10(2)14(18)20-3/h4-8,10H,1-3H3/b12-8-/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.354 g/mol  logS: -4.19397  SlogP: 2.59282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069518  Sterimol/B1: 1.97692  Sterimol/B2: 3.54361  Sterimol/B3: 4.38462
  Sterimol/B4: 6.77558  Sterimol/L: 16.5544 
 
 Surface and Volume Properties
  Accessible surface: 538.424  Positive charged surface: 314.91  Negative charged surface: 223.513  Volume: 276
  Hydrophobic surface: 396.985  Hydrophilic surface: 141.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.