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NCID-ZINC01737800

 MMsINC code: MMs02358573
Type: Neutral
Formula: C11H15NO5S
SMILES:   S(OC(CCC)C)(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H15NO5S/c1-3-4-9(2)17-18(15,16)11-7-5-10(6-8-11)12(13)14/h5-9H,3-4H2,1-2H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.309 g/mol  logS: -3.94177  SlogP: 2.4887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750701  Sterimol/B1: 3.22314  Sterimol/B2: 3.84407  Sterimol/B3: 3.87165
  Sterimol/B4: 4.79911  Sterimol/L: 15.3367 
 
 Surface and Volume Properties
  Accessible surface: 464.915  Positive charged surface: 227.501  Negative charged surface: 237.414  Volume: 233
  Hydrophobic surface: 280.918  Hydrophilic surface: 183.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.