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AURORAFEINCHEMIE-ZINC04085308

 MMsINC code: MMs00468043
Type: Neutral
Formula: C14H22N2O6S
SMILES:   S1(=O)(=O)C2N(C(C(=O)NC(C(CC)C)C(O)=O)C1(C)C)C(=O)C2
InChI:   InChI=1/C14H22N2O6S/c1-5-7(2)10(13(19)20)15-12(18)11-14(3,4)23(21,22)9-6-8(17)16(9)11/h7,9-11H,5-6H2,1-4H3,(H,15,18)(H,19,20)/t7-,9-,10+,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.404 g/mol  logS: -1.89742  SlogP: -0.2641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128323  Sterimol/B1: 2.59631  Sterimol/B2: 3.5686  Sterimol/B3: 3.57464
  Sterimol/B4: 7.50642  Sterimol/L: 13.7672 
 
 Surface and Volume Properties
  Accessible surface: 523.406  Positive charged surface: 252.001  Negative charged surface: 220.482  Volume: 300.875
  Hydrophobic surface: 247.689  Hydrophilic surface: 275.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00468044
AURORAFEINCHEMIE-ZINC04085308