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NCID-ZINC04706578

 MMsINC code: MMs02395118
Type: Neutral
Formula: C11H21NO5S
SMILES:   SCCNC1C2OC(OCC2OC(OC)C1O)C
InChI:   InChI=1/C11H21NO5S/c1-6-15-5-7-10(16-6)8(12-3-4-18)9(13)11(14-2)17-7/h6-13,18H,3-5H2,1-2H3/t6-,7+,8-,9+,10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.357 g/mol  logS: -1.10031  SlogP: -0.632  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.272928  Sterimol/B1: 3.87457  Sterimol/B2: 4.00469  Sterimol/B3: 4.69144
  Sterimol/B4: 6.94923  Sterimol/L: 13.5367 
 
 Surface and Volume Properties
  Accessible surface: 497.619  Positive charged surface: 385.441  Negative charged surface: 112.179  Volume: 255.5
  Hydrophobic surface: 344.773  Hydrophilic surface: 152.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs02395119
NCID-ZINC04706578