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PUBCHEM-ZINC05570155

 MMsINC code: MMs03309932
Type: Neutral
Formula: C12H16N2O5S
SMILES:   S(=O)(=O)(N1CCCCC1CO)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H16N2O5S/c15-9-11-3-1-2-8-13(11)20(18,19)12-6-4-10(5-7-12)14(16)17/h4-7,11,15H,1-3,8-9H2/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.335 g/mol  logS: -2.64028  SlogP: 1.1303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110213  Sterimol/B1: 2.60915  Sterimol/B2: 3.48292  Sterimol/B3: 4.15849
  Sterimol/B4: 6.03625  Sterimol/L: 14.0344 
 
 Surface and Volume Properties
  Accessible surface: 466.058  Positive charged surface: 265.136  Negative charged surface: 200.923  Volume: 251.5
  Hydrophobic surface: 306.01  Hydrophilic surface: 160.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.