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SIAL-ZINC04557180

 MMsINC code: MMs03922943
Type: Neutral
Formula: C12H15NO6S
SMILES:   S(C1OC(C)C(O)C(O)C1O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H15NO6S/c1-6-9(14)10(15)11(16)12(19-6)20-8-4-2-7(3-5-8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9+,10+,11+,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.319 g/mol  logS: -3.08831  SlogP: 0.5144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821354  Sterimol/B1: 2.21147  Sterimol/B2: 2.51372  Sterimol/B3: 4.13048
  Sterimol/B4: 6.74507  Sterimol/L: 14.7434 
 
 Surface and Volume Properties
  Accessible surface: 483.537  Positive charged surface: 261.091  Negative charged surface: 222.446  Volume: 249.875
  Hydrophobic surface: 240.501  Hydrophilic surface: 243.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.