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PUBCHEM-ZINC02164332

 MMsINC code: MMs02878384
Type: Ionized
Formula: C15H18ClN2S+
SMILES:   Clc1ccc(cc1)C([NH+]1CCNCC1)c1sccc1
InChI:   InChI=1/C15H17ClN2S/c16-13-5-3-12(4-6-13)15(14-2-1-11-19-14)18-9-7-17-8-10-18/h1-6,11,15,17H,7-10H2/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.842 g/mol  logS: -3.45658  SlogP: 2.0745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218809  Sterimol/B1: 2.44004  Sterimol/B2: 3.59337  Sterimol/B3: 4.00794
  Sterimol/B4: 8.93979  Sterimol/L: 13.2865 
 
 Surface and Volume Properties
  Accessible surface: 512.935  Positive charged surface: 302.113  Negative charged surface: 210.822  Volume: 283.375
  Hydrophobic surface: 472.523  Hydrophilic surface: 40.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02878383
PUBCHEM-ZINC02164332