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IFLAB-ZINC05145358

 MMsINC code: MMs02071537
Type: Neutral
Formula: C12H16N2O4S
SMILES:   s1c(C(OCC)=O)c(C)c(C(=O)NC)c1NC(=O)C
InChI:   InChI=1/C12H16N2O4S/c1-5-18-12(17)9-6(2)8(10(16)13-4)11(19-9)14-7(3)15/h5H2,1-4H3,(H,13,16)(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.336 g/mol  logS: -2.7278  SlogP: 1.55122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362989  Sterimol/B1: 2.69523  Sterimol/B2: 3.57734  Sterimol/B3: 5.46027
  Sterimol/B4: 5.81272  Sterimol/L: 14.8417 
 
 Surface and Volume Properties
  Accessible surface: 526.064  Positive charged surface: 348.904  Negative charged surface: 177.16  Volume: 257.875
  Hydrophobic surface: 383.679  Hydrophilic surface: 142.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.