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NCID-ZINC01849782

 MMsINC code: MMs02371497
Type: Neutral
Formula: C7H7NO3S
SMILES:   S(OC)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C7H7NO3S/c1-11-12-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.203 g/mol  logS: -3.45107  SlogP: 2.2483  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0310803  Sterimol/B1: 2.50204  Sterimol/B2: 3.51397  Sterimol/B3: 3.62348
  Sterimol/B4: 3.62475  Sterimol/L: 12.324 
 
 Surface and Volume Properties
  Accessible surface: 365.667  Positive charged surface: 183.111  Negative charged surface: 182.556  Volume: 155.625
  Hydrophobic surface: 275.129  Hydrophilic surface: 90.538
 
 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.