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PUBCHEM-ZINC03726148

 MMsINC code: MMs03058301
Type: Ionized
Formula: C17H22ClN2S+
SMILES:   Clc1sc(cc1)C([NH+]1CCNCC1)c1ccc(cc1)CC
InChI:   InChI=1/C17H21ClN2S/c1-2-13-3-5-14(6-4-13)17(15-7-8-16(18)21-15)20-11-9-19-10-12-20/h3-8,17,19H,2,9-12H2,1H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.896 g/mol  logS: -4.75698  SlogP: 2.63687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132622  Sterimol/B1: 4.07294  Sterimol/B2: 4.24251  Sterimol/B3: 4.56284
  Sterimol/B4: 7.90387  Sterimol/L: 14.3804 
 
 Surface and Volume Properties
  Accessible surface: 565.206  Positive charged surface: 359.617  Negative charged surface: 205.589  Volume: 318.125
  Hydrophobic surface: 501.571  Hydrophilic surface: 63.635
 
 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:


MMs03058300
PUBCHEM-ZINC03726148