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PUBCHEM-ZINC04477522

 MMsINC code: MMs03124884
Type: Neutral
Formula: C9H10N2O5S
SMILES:   S1(OC(C(N)CO1)c1ccc([N+](=O)[O-])cc1)=O
InChI:   InChI=1/C9H10N2O5S/c10-8-5-15-17(14)16-9(8)6-1-3-7(4-2-6)11(12)13/h1-4,8-9H,5,10H2/t8-,9-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.254 g/mol  logS: -2.75864  SlogP: 0.6842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114193  Sterimol/B1: 2.41445  Sterimol/B2: 2.94749  Sterimol/B3: 4.24813
  Sterimol/B4: 4.95399  Sterimol/L: 12.5367 
 
 Surface and Volume Properties
  Accessible surface: 408.016  Positive charged surface: 221.206  Negative charged surface: 186.81  Volume: 199.75
  Hydrophobic surface: 195.358  Hydrophilic surface: 212.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03124885
PUBCHEM-ZINC04477522