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CHEMBRIDGE-ZINC01786716

 MMsINC code: MMs00697494
Type: Neutral
Formula: C12H16N2O4S
SMILES:   S(NCCCCCC(O)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H16N2O4S/c15-12(16)8-2-1-5-9-13-19-11-7-4-3-6-10(11)14(17)18/h3-4,6-7,13H,1-2,5,8-9H2,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.336 g/mol  logS: -3.37687  SlogP: 2.8365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039316  Sterimol/B1: 2.65064  Sterimol/B2: 3.41458  Sterimol/B3: 4.37447
  Sterimol/B4: 5.74261  Sterimol/L: 17.9807 
 
 Surface and Volume Properties
  Accessible surface: 526.653  Positive charged surface: 302.636  Negative charged surface: 224.017  Volume: 256.5
  Hydrophobic surface: 344.283  Hydrophilic surface: 182.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00697495
CHEMBRIDGE-ZINC01786716