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COMGENEX-ZINC04793948

 MMsINC code: MMs01161244
Type: Ionized
Formula: C17H24N3O2S+
SMILES:   s1c2n(C\C=C/C)c(cc2cc1)C(=O)NCC[NH+]1CCOCC1
InChI:   InChI=1/C17H23N3O2S/c1-2-3-6-20-15(13-14-4-12-23-17(14)20)16(21)18-5-7-19-8-10-22-11-9-19/h2-4,12-13H,5-11H2,1H3,(H,18,21)/p+1/b3-2-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.464 g/mol  logS: -3.2777  SlogP: 1.1902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415994  Sterimol/B1: 2.50733  Sterimol/B2: 3.38336  Sterimol/B3: 3.44326
  Sterimol/B4: 8.78023  Sterimol/L: 16.8859 
 
 Surface and Volume Properties
  Accessible surface: 600.912  Positive charged surface: 420.716  Negative charged surface: 174.98  Volume: 331.25
  Hydrophobic surface: 493.254  Hydrophilic surface: 107.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01161243
COMGENEX-ZINC04793948