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SIAL-ZINC04820559

 MMsINC code: MMs03925987
Type: Neutral
Formula: C12H15NO7S
SMILES:   S(C1OC(CO)C(O)C(O)C1O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H15NO7S/c14-5-7-9(15)10(16)11(17)12(20-7)21-8-4-2-1-3-6(8)13(18)19/h1-4,7,9-12,14-17H,5H2/t7-,9+,10+,11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=137.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.318 g/mol  logS: -2.55856  SlogP: -0.5132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782376  Sterimol/B1: 3.15775  Sterimol/B2: 3.3846  Sterimol/B3: 3.7573
  Sterimol/B4: 6.42675  Sterimol/L: 13.5119 
 
 Surface and Volume Properties
  Accessible surface: 471.915  Positive charged surface: 277.382  Negative charged surface: 194.533  Volume: 255.5
  Hydrophobic surface: 224.027  Hydrophilic surface: 247.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.