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ENAMINE-ZINC05603719

 MMsINC code: MMs01626939
Type: Neutral
Formula: C18H23N4O3S+
SMILES:   s1cccc1C([NH+]1CCCC1)C(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C18H22N4O3S/c1-13(17(16-5-4-12-26-16)21-10-2-3-11-21)19-18(23)20-14-6-8-15(9-7-14)22(24)25/h4-9,12-13,17H,2-3,10-11H2,1H3,(H2,19,20,23)/p+1/t13-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=45.0744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.473 g/mol  logS: -4.54608  SlogP: 2.6818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129554  Sterimol/B1: 2.47407  Sterimol/B2: 5.45046  Sterimol/B3: 5.67695
  Sterimol/B4: 6.65731  Sterimol/L: 17.6156 
 
 Surface and Volume Properties
  Accessible surface: 617.287  Positive charged surface: 357.52  Negative charged surface: 259.767  Volume: 352.875
  Hydrophobic surface: 461.607  Hydrophilic surface: 155.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs01626940
ENAMINE-ZINC05603719