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PUBCHEM-ZINC03631720

 MMsINC code: MMs03027792
Type: Ionized
Formula: C15H20Cl2NS+
SMILES:   Clc1cc2c(scc2C[NH+](C(C)(C)C)CCCl)cc1
InChI:   InChI=1/C15H19Cl2NS/c1-15(2,3)18(7-6-16)9-11-10-19-14-5-4-12(17)8-13(11)14/h4-5,8,10H,6-7,9H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.304 g/mol  logS: -5.21357  SlogP: 4.2433  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.226227  Sterimol/B1: 2.90285  Sterimol/B2: 4.97767  Sterimol/B3: 5.61399
  Sterimol/B4: 5.64465  Sterimol/L: 12.8636 
 
 Surface and Volume Properties
  Accessible surface: 526.441  Positive charged surface: 237.552  Negative charged surface: 285.557  Volume: 302
  Hydrophobic surface: 408.606  Hydrophilic surface: 117.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03027791
PUBCHEM-ZINC03631720