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PUBCHEM-ZINC04535968

 MMsINC code: MMs03131115
Type: Neutral
Formula: C16H21NO9S
SMILES:   S(CC#N)C1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C
InChI:   InChI=1/C16H21NO9S/c1-8(18)22-7-12-13(23-9(2)19)14(24-10(3)20)15(25-11(4)21)16(26-12)27-6-5-17/h12-16H,6-7H2,1-4H3/t12-,13-,14+,15+,16+/m1/s1

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Potential Energy
Epot(MMFF94)=72.5845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.408 g/mol  logS: -2.79412  SlogP: 0.326284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186554  Sterimol/B1: 4.10688  Sterimol/B2: 4.81799  Sterimol/B3: 6.48211
  Sterimol/B4: 8.82253  Sterimol/L: 15.4874 
 
 Surface and Volume Properties
  Accessible surface: 677.834  Positive charged surface: 403.752  Negative charged surface: 274.082  Volume: 349.625
  Hydrophobic surface: 440.223  Hydrophilic surface: 237.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.