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IFLAB-ZINC04371745

 MMsINC code: MMs02048649
Type: Neutral
Formula: C8H10N2O5S
SMILES:   S(=O)(=O)(Nc1ccc(OC)cc1[N+](=O)[O-])C
InChI:   InChI=1/C8H10N2O5S/c1-15-6-3-4-7(9-16(2,13)14)8(5-6)10(11)12/h3-5,9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.243 g/mol  logS: -2.06347  SlogP: 0.9749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106494  Sterimol/B1: 3.10008  Sterimol/B2: 3.12095  Sterimol/B3: 3.21463
  Sterimol/B4: 6.35248  Sterimol/L: 12.6872 
 
 Surface and Volume Properties
  Accessible surface: 411.223  Positive charged surface: 210.028  Negative charged surface: 201.195  Volume: 192.75
  Hydrophobic surface: 248.105  Hydrophilic surface: 163.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.