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PUBCHEM-ZINC06522673

 MMsINC code: MMs03780950
Type: Neutral
Formula: C15H18N2O4S
SMILES:   S(C=1N(COCCO)C(=O)NC(=O)C=1C)c1ccc(cc1)C
InChI:   InChI=1/C15H18N2O4S/c1-10-3-5-12(6-4-10)22-14-11(2)13(19)16-15(20)17(14)9-21-8-7-18/h3-6,18H,7-9H2,1-2H3,(H,16,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.385 g/mol  logS: -3.61403  SlogP: 1.83682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2063  Sterimol/B1: 3.72786  Sterimol/B2: 4.00838  Sterimol/B3: 4.85904
  Sterimol/B4: 7.01067  Sterimol/L: 14.1686 
 
 Surface and Volume Properties
  Accessible surface: 546.556  Positive charged surface: 347.16  Negative charged surface: 199.396  Volume: 290.125
  Hydrophobic surface: 358.461  Hydrophilic surface: 188.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.