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ASINEX-ZINC04413544

 MMsINC code: MMs00334309
Type: Ionized
Formula: C18H19N2OS+
SMILES:   s1cccc1COc1ccc(cc1)C[NH2+]Cc1cccnc1
InChI:   InChI=1/C18H18N2OS/c1-3-16(12-19-9-1)13-20-11-15-5-7-17(8-6-15)21-14-18-4-2-10-22-18/h1-10,12,20H,11,13-14H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.429 g/mol  logS: -3.2357  SlogP: 3.7849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573985  Sterimol/B1: 2.59408  Sterimol/B2: 2.85625  Sterimol/B3: 4.73355
  Sterimol/B4: 5.98428  Sterimol/L: 18.9268 
 
 Surface and Volume Properties
  Accessible surface: 608.053  Positive charged surface: 376.172  Negative charged surface: 231.882  Volume: 314.75
  Hydrophobic surface: 552.109  Hydrophilic surface: 55.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00334308
ASINEX-ZINC04413544