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NCID-ZINC05339555

 MMsINC code: MMs02452531
Type: Neutral
Formula: C12H14N2O9S
SMILES:   S(C1OC(CO)C(O)C(O)C1O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C12H14N2O9S/c15-4-7-9(16)10(17)11(18)12(23-7)24-8-2-1-5(13(19)20)3-6(8)14(21)22/h1-3,7,9-12,15-18H,4H2/t7-,9+,10+,11+,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.315 g/mol  logS: -3.34879  SlogP: -0.605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928182  Sterimol/B1: 2.71261  Sterimol/B2: 4.07886  Sterimol/B3: 4.25664
  Sterimol/B4: 6.32136  Sterimol/L: 14.5858 
 
 Surface and Volume Properties
  Accessible surface: 525.162  Positive charged surface: 280.846  Negative charged surface: 244.316  Volume: 275.375
  Hydrophobic surface: 197.82  Hydrophilic surface: 327.342
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.