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NCID-ZINC04826289

 MMsINC code: MMs02410603
Type: Neutral
Formula: C9H12N2O5S
SMILES:   S(OCCNc1ccc([N+](=O)[O-])cc1)(=O)(=O)C
InChI:   InChI=1/C9H12N2O5S/c1-17(14,15)16-7-6-10-8-2-4-9(5-3-8)11(12)13/h2-5,10H,6-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.27 g/mol  logS: -2.3373  SlogP: 0.9829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328362  Sterimol/B1: 2.47435  Sterimol/B2: 2.54518  Sterimol/B3: 4.28252
  Sterimol/B4: 4.79431  Sterimol/L: 15 
 
 Surface and Volume Properties
  Accessible surface: 457.514  Positive charged surface: 214.922  Negative charged surface: 242.592  Volume: 212.75
  Hydrophobic surface: 276.668  Hydrophilic surface: 180.846
 
 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.