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NCID-ZINC05648681

 MMsINC code: MMs02483056
Type: Neutral
Formula: C9H17NO6S
SMILES:   S(CCN)C1OC(C(OC)=O)C(O)C(O)C1O
InChI:   InChI=1/C9H17NO6S/c1-15-8(14)7-5(12)4(11)6(13)9(16-7)17-3-2-10/h4-7,9,11-13H,2-3,10H2,1H3/t4-,5+,6-,7+,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.302 g/mol  logS: -0.24654  SlogP: -2.3411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13323  Sterimol/B1: 2.24391  Sterimol/B2: 2.85644  Sterimol/B3: 4.42285
  Sterimol/B4: 7.8995  Sterimol/L: 12.92 
 
 Surface and Volume Properties
  Accessible surface: 471.067  Positive charged surface: 370.342  Negative charged surface: 100.725  Volume: 228
  Hydrophobic surface: 224.751  Hydrophilic surface: 246.316
 
 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


MMs02483057
NCID-ZINC05648681