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MDPI-ZINC03851311

 MMsINC code: MMs02183253
Type: Neutral
Formula: C10H10N2O6S
SMILES:   S(CC(OC)=O)c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C
InChI:   InChI=1/C10H10N2O6S/c1-6-3-7(11(14)15)4-8(12(16)17)10(6)19-5-9(13)18-2/h3-4H,5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.264 g/mol  logS: -4.55538  SlogP: 2.07652  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0497857  Sterimol/B1: 2.24449  Sterimol/B2: 2.8323  Sterimol/B3: 3.486
  Sterimol/B4: 7.86689  Sterimol/L: 14.9343 
 
 Surface and Volume Properties
  Accessible surface: 467.263  Positive charged surface: 223.343  Negative charged surface: 243.919  Volume: 227.875
  Hydrophobic surface: 257.937  Hydrophilic surface: 209.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.