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PUBCHEM-ZINC06093230

 MMsINC code: MMs03539456
Type: Neutral
Formula: C9H9NO3S
SMILES:   S1CCOC1c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H9NO3S/c11-10(12)8-3-1-7(2-4-8)9-13-5-6-14-9/h1-4,9H,5-6H2/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.241 g/mol  logS: -3.31276  SlogP: 2.4523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416055  Sterimol/B1: 2.50654  Sterimol/B2: 2.62051  Sterimol/B3: 3.68708
  Sterimol/B4: 5.12407  Sterimol/L: 12.7433 
 
 Surface and Volume Properties
  Accessible surface: 388.727  Positive charged surface: 201.702  Negative charged surface: 187.025  Volume: 181.25
  Hydrophobic surface: 256.142  Hydrophilic surface: 132.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.