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ENAMINE-ZINC03234032

 MMsINC code: MMs01320679
Type: Ionized
Formula: C18H20N3OS+
SMILES:   s1cccc1-c1nc2c(cccc2)c(c1)C(=O)NCC[NH+](C)C
InChI:   InChI=1/C18H19N3OS/c1-21(2)10-9-19-18(22)14-12-16(17-8-5-11-23-17)20-15-7-4-3-6-13(14)15/h3-8,11-12H,9-10H2,1-2H3,(H,19,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.444 g/mol  logS: -4.01078  SlogP: 1.8376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245198  Sterimol/B1: 2.51831  Sterimol/B2: 4.02493  Sterimol/B3: 6.51011
  Sterimol/B4: 6.76231  Sterimol/L: 16.6404 
 
 Surface and Volume Properties
  Accessible surface: 602.973  Positive charged surface: 382.346  Negative charged surface: 215.957  Volume: 321.375
  Hydrophobic surface: 483.871  Hydrophilic surface: 119.102
 
 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:


MMs01320678
ENAMINE-ZINC03234032