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ASINEX-ZINC04524929

 MMsINC code: MMs00348580
Type: Ionized
Formula: C19H24N3O2S+
SMILES:   S=C(NC(=O)c1c2c(ccc1)cccc2)NCCC[NH+]1CCOCC1
InChI:   InChI=1/C19H23N3O2S/c23-18(17-8-3-6-15-5-1-2-7-16(15)17)21-19(25)20-9-4-10-22-11-13-24-14-12-22/h1-3,5-8H,4,9-14H2,(H2,20,21,23,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.486 g/mol  logS: -5.23913  SlogP: 0.7493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359482  Sterimol/B1: 2.58151  Sterimol/B2: 3.14429  Sterimol/B3: 4.96303
  Sterimol/B4: 7.21424  Sterimol/L: 19.1908 
 
 Surface and Volume Properties
  Accessible surface: 640.715  Positive charged surface: 423.589  Negative charged surface: 207.765  Volume: 353.625
  Hydrophobic surface: 492.503  Hydrophilic surface: 148.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00348579
ASINEX-ZINC04524929