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PUBCHEM-ZINC03726826

 MMsINC code: MMs03058815
Type: Ionized
Formula: C16H20ClN2S+
SMILES:   Clc1sc(cc1)C([NH+]1CCNCC1)c1ccccc1C
InChI:   InChI=1/C16H19ClN2S/c1-12-4-2-3-5-13(12)16(14-6-7-15(17)20-14)19-10-8-18-9-11-19/h2-7,16,18H,8-11H2,1H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.869 g/mol  logS: -4.24176  SlogP: 2.38292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.327772  Sterimol/B1: 2.0019  Sterimol/B2: 4.25202  Sterimol/B3: 6.77364
  Sterimol/B4: 7.9488  Sterimol/L: 12.0155 
 
 Surface and Volume Properties
  Accessible surface: 525.096  Positive charged surface: 311.381  Negative charged surface: 213.715  Volume: 300.375
  Hydrophobic surface: 484.581  Hydrophilic surface: 40.515
 
 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:


MMs03058814
PUBCHEM-ZINC03726826