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SPECS-ZINC04100747

 MMsINC code: MMs03936807
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-/m1/s1

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Potential Energy
Epot(MMFF94)=143.018 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: 0.0921469  Sterimol/B1: 3.43236  Sterimol/B2: 3.46427  Sterimol/B3: 3.92694
  Sterimol/B4: 6.36623  Sterimol/L: 12.6105 
 
 Surface and Volume Properties
  Accessible surface: 467.493  Positive charged surface: 274.754  Negative charged surface: 192.738  Volume: 253.625
  Hydrophobic surface: 225.969  Hydrophilic surface: 241.524
 
 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.