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PUBCHEM-ZINC06534889

 MMsINC code: MMs03786187
Type: Ionized
Formula: C20H21ClN3S+
SMILES:   Clc1cc(ccc1)C[NH2+]CCc1ccc(\N=C(/N)\c2sccc2)cc1
InChI:   InChI=1/C20H20ClN3S/c21-17-4-1-3-16(13-17)14-23-11-10-15-6-8-18(9-7-15)24-20(22)19-5-2-12-25-19/h1-9,12-13,23H,10-11,14H2,(H2,22,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.928 g/mol  logS: -5.64207  SlogP: 4.01097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339673  Sterimol/B1: 2.54125  Sterimol/B2: 3.63911  Sterimol/B3: 4.17188
  Sterimol/B4: 5.95325  Sterimol/L: 22.5347 
 
 Surface and Volume Properties
  Accessible surface: 680.705  Positive charged surface: 364.949  Negative charged surface: 315.757  Volume: 362.125
  Hydrophobic surface: 596.078  Hydrophilic surface: 84.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03786186
PUBCHEM-ZINC06534889