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PUBCHEM-ZINC06069513

 MMsINC code: MMs03522418
Type: Neutral
Formula: C11H16N2O5S
SMILES:   S(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1O)C
InChI:   InChI=1/C11H16N2O5S/c1-6-4-13(11(16)12-10(6)15)9-3-7(14)8(18-9)5-17-19-2/h4,7-9,14H,3,5H2,1-2H3,(H,12,15,16)/t7-,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.324 g/mol  logS: -1.74189  SlogP: 0.2125  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119414  Sterimol/B1: 2.45948  Sterimol/B2: 3.45627  Sterimol/B3: 5.11388
  Sterimol/B4: 6.83612  Sterimol/L: 15.1006 
 
 Surface and Volume Properties
  Accessible surface: 508.516  Positive charged surface: 317.17  Negative charged surface: 191.346  Volume: 246.625
  Hydrophobic surface: 307.535  Hydrophilic surface: 200.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.