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ACROSORGANICS-ZINC01590503

 MMsINC code: MMs00009665
Type: Neutral
Formula: C7H17NO6S
SMILES:   S(O)(=O)(=O)CC(O)CN(CCO)CCO
InChI:   InChI=1/C7H17NO6S/c9-3-1-8(2-4-10)5-7(11)6-15(12,13)14/h7,9-11H,1-6H2,(H,12,13,14)/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.28 g/mol  logS: 1.09864  SlogP: -3.044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126002  Sterimol/B1: 2.56593  Sterimol/B2: 3.47093  Sterimol/B3: 4.2471
  Sterimol/B4: 5.39561  Sterimol/L: 12.9388 
 
 Surface and Volume Properties
  Accessible surface: 437.422  Positive charged surface: 312.734  Negative charged surface: 124.688  Volume: 203.625
  Hydrophobic surface: 203.05  Hydrophilic surface: 234.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.