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NCID-ZINC05203094

 MMsINC code: MMs02448652
Type: Neutral
Formula: C15H19NO6S
SMILES:   S=C(OC1C(O)C2OC(OCC2OC1OC)c1ccccc1)N
InChI:   InChI=1/C15H19NO6S/c1-18-14-12(22-15(16)23)10(17)11-9(20-14)7-19-13(21-11)8-5-3-2-4-6-8/h2-6,9-14,17H,7H2,1H3,(H2,16,23)/t9-,10+,11-,12-,13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.384 g/mol  logS: -3.19437  SlogP: 0.5571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487503  Sterimol/B1: 2.28328  Sterimol/B2: 2.54707  Sterimol/B3: 4.887
  Sterimol/B4: 6.85646  Sterimol/L: 16.3473 
 
 Surface and Volume Properties
  Accessible surface: 568.651  Positive charged surface: 384.165  Negative charged surface: 184.486  Volume: 297
  Hydrophobic surface: 382.052  Hydrophilic surface: 186.599
 
 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: no related molecules available.