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ASINEX-ZINC05007553

 MMsINC code: MMs00434850
Type: Ionized
Formula: C14H20N3S+
SMILES:   S(C([NH3+])N)c1c2cc(ccc2nc(C)c1CC)C
InChI:   InChI=1/C14H19N3S/c1-4-10-9(3)17-12-6-5-8(2)7-11(12)13(10)18-14(15)16/h5-7,14H,4,15-16H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.18107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.401 g/mol  logS: -3.25264  SlogP: 1.99031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165344  Sterimol/B1: 2.24036  Sterimol/B2: 4.71809  Sterimol/B3: 5.24394
  Sterimol/B4: 5.61218  Sterimol/L: 12.6904 
 
 Surface and Volume Properties
  Accessible surface: 483.334  Positive charged surface: 321.47  Negative charged surface: 159.451  Volume: 266
  Hydrophobic surface: 331.106  Hydrophilic surface: 152.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00434848
ASINEX-ZINC05007553