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NCID-ZINC04706595

 MMsINC code: MMs02395157
Type: Neutral
Formula: C9H19NO5S
SMILES:   SCCNC1C(O)C(OC(OC)C1O)CO
InChI:   InChI=1/C9H19NO5S/c1-14-9-8(13)6(10-2-3-16)7(12)5(4-11)15-9/h5-13,16H,2-4H2,1H3/t5-,6+,7+,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.319 g/mol  logS: -0.05317  SlogP: -2.0402  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130534  Sterimol/B1: 2.19793  Sterimol/B2: 2.44328  Sterimol/B3: 5.02573
  Sterimol/B4: 6.72471  Sterimol/L: 14.2362 
 
 Surface and Volume Properties
  Accessible surface: 469.604  Positive charged surface: 367.384  Negative charged surface: 102.22  Volume: 227.125
  Hydrophobic surface: 270.638  Hydrophilic surface: 198.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02395158
NCID-ZINC04706595