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NCID-ZINC05339331

 MMsINC code: MMs02452397
Type: Neutral
Formula: C13H19NO10S
SMILES:   S(OCC(O)C(O)C(O)C(O)CO[N+](=O)[O-])(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C13H19NO10S/c1-8-2-4-9(5-3-8)25(21,22)24-7-11(16)13(18)12(17)10(15)6-23-14(19)20/h2-5,10-13,15-18H,6-7H2,1H3/t10-,11-,12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=102.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.358 g/mol  logS: -2.33738  SlogP: -1.64778  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0529474  Sterimol/B1: 2.28753  Sterimol/B2: 3.19764  Sterimol/B3: 3.68966
  Sterimol/B4: 7.93156  Sterimol/L: 18.6447 
 
 Surface and Volume Properties
  Accessible surface: 598.752  Positive charged surface: 289.881  Negative charged surface: 308.871  Volume: 303.25
  Hydrophobic surface: 292.808  Hydrophilic surface: 305.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.