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AURORAFEINCHEMIE-ZINC04064331

 MMsINC code: MMs00465252
Type: Neutral
Formula: C11H20N2O4S
SMILES:   S1CC(NC(=O)N)C(O)C1CCCCC(OC)=O
InChI:   InChI=1/C11H20N2O4S/c1-17-9(14)5-3-2-4-8-10(15)7(6-18-8)13-11(12)16/h7-8,10,15H,2-6H2,1H3,(H3,12,13,16)/t7-,8+,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.357 g/mol  logS: -1.5439  SlogP: 0.233  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0379255  Sterimol/B1: 2.93792  Sterimol/B2: 3.11868  Sterimol/B3: 3.86923
  Sterimol/B4: 4.80231  Sterimol/L: 18.3449 
 
 Surface and Volume Properties
  Accessible surface: 522.878  Positive charged surface: 389.985  Negative charged surface: 132.892  Volume: 252.25
  Hydrophobic surface: 292.339  Hydrophilic surface: 230.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.