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IFLAB-ZINC01796125

 MMsINC code: MMs01986782
Type: Neutral
Formula: C12H14N2O7S
SMILES:   S(=O)(CC(OC(C)(C)C)=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C12H14N2O7S/c1-12(2,3)21-11(15)7-22(20)10-5-4-8(13(16)17)6-9(10)14(18)19/h4-6H,7H2,1-3H3/t22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.317 g/mol  logS: -4.64531  SlogP: 1.9523  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0585394  Sterimol/B1: 2.552  Sterimol/B2: 3.17854  Sterimol/B3: 4.13146
  Sterimol/B4: 6.42248  Sterimol/L: 16.2362 
 
 Surface and Volume Properties
  Accessible surface: 528.118  Positive charged surface: 248.038  Negative charged surface: 280.08  Volume: 267.875
  Hydrophobic surface: 270.891  Hydrophilic surface: 257.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.