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PUBCHEM-ZINC06524053

 MMsINC code: MMs03782127
Type: Neutral
Formula: C12H16N2O4S
SMILES:   S1C(CO)C(O)CC1N1C=C(C2CC2)C(=O)NC1=O
InChI:   InChI=1/C12H16N2O4S/c15-5-9-8(16)3-10(19-9)14-4-7(6-1-2-6)11(17)13-12(14)18/h4,6,8-10,15-16H,1-3,5H2,(H,13,17,18)/t8-,9+,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.336 g/mol  logS: -2.07055  SlogP: 0.0169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11101  Sterimol/B1: 3.01667  Sterimol/B2: 3.64449  Sterimol/B3: 4.11724
  Sterimol/B4: 4.92369  Sterimol/L: 14.3887 
 
 Surface and Volume Properties
  Accessible surface: 476.999  Positive charged surface: 323.381  Negative charged surface: 153.618  Volume: 249.25
  Hydrophobic surface: 233.46  Hydrophilic surface: 243.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.