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ENAMINE-ZINC04912976

 MMsINC code: MMs01563780
Type: Neutral
Formula: C13H16N2O3S
SMILES:   S(CC(=O)Nc1ccccc1[N+](=O)[O-])C1CCCC1
InChI:   InChI=1/C13H16N2O3S/c16-13(9-19-10-5-1-2-6-10)14-11-7-3-4-8-12(11)15(17)18/h3-4,7-8,10H,1-2,5-6,9H2,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.348 g/mol  logS: -4.325  SlogP: 3.2091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391828  Sterimol/B1: 2.55091  Sterimol/B2: 3.08446  Sterimol/B3: 3.9317
  Sterimol/B4: 6.68467  Sterimol/L: 16.1676 
 
 Surface and Volume Properties
  Accessible surface: 505.176  Positive charged surface: 294.31  Negative charged surface: 210.866  Volume: 255
  Hydrophobic surface: 373.019  Hydrophilic surface: 132.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.