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CHEMBRIDGE-ZINC04832632

 MMsINC code: MMs00795165
Type: Ionized
Formula: C15H24ClN2OS+
SMILES:   Clc1ccc(SCCC[NH2+]CCN2CCOCC2)cc1
InChI:   InChI=1/C15H23ClN2OS/c16-14-2-4-15(5-3-14)20-13-1-6-17-7-8-18-9-11-19-12-10-18/h2-5,17H,1,6-13H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.889 g/mol  logS: -3.27426  SlogP: 1.7178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356582  Sterimol/B1: 2.3727  Sterimol/B2: 3.36396  Sterimol/B3: 4.63855
  Sterimol/B4: 4.7382  Sterimol/L: 20.6749 
 
 Surface and Volume Properties
  Accessible surface: 607.922  Positive charged surface: 424.654  Negative charged surface: 183.268  Volume: 315.5
  Hydrophobic surface: 524.757  Hydrophilic surface: 83.165
 
 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:


MMs00795164
CHEMBRIDGE-ZINC04832632