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NCID-ZINC04706577

 MMsINC code: MMs02395116
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6225 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: 0.125419  Sterimol/B1: 2.29357  Sterimol/B2: 2.69383  Sterimol/B3: 4.07877
  Sterimol/B4: 9.34416  Sterimol/L: 13.3563 
 
 Surface and Volume Properties
  Accessible surface: 503.586  Positive charged surface: 391.162  Negative charged surface: 112.424  Volume: 253
  Hydrophobic surface: 344.512  Hydrophilic surface: 159.074
 
 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


MMs02395117
NCID-ZINC04706577