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ENAMINE-ZINC05601832

 MMsINC code: MMs01626210
Type: Neutral
Formula: C19H22N4O5S
SMILES:   S(=O)(=O)(Nc1ccccc1)c1cc([N+](=O)[O-])c(NCCCN2CCCC2=O)cc1
InChI:   InChI=1/C19H22N4O5S/c24-19-8-4-12-22(19)13-5-11-20-17-10-9-16(14-18(17)23(25)26)29(27,28)21-15-6-2-1-3-7-15/h1-3,6-7,9-10,14,20-21H,4-5,8,11-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.474 g/mol  logS: -4.13429  SlogP: 2.82  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680303  Sterimol/B1: 2.5479  Sterimol/B2: 3.57672  Sterimol/B3: 4.55198
  Sterimol/B4: 9.53641  Sterimol/L: 17.3647 
 
 Surface and Volume Properties
  Accessible surface: 677.407  Positive charged surface: 391.175  Negative charged surface: 286.232  Volume: 369.75
  Hydrophobic surface: 470.088  Hydrophilic surface: 207.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.