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PUBCHEM-ZINC04395595

 MMsINC code: MMs03118654
Type: Ionized
Formula: C18H22NOS2+
SMILES:   S1Cc2c(cccc2)C(OC2CC[NH+](CC2)C)c2ccsc12
InChI:   InChI=1/C18H21NOS2/c1-19-9-6-14(7-10-19)20-17-15-5-3-2-4-13(15)12-22-18-16(17)8-11-21-18/h2-5,8,11,14,17H,6-7,9-10,12H2,1H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.512 g/mol  logS: -4.80367  SlogP: 3.4988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208509  Sterimol/B1: 3.58732  Sterimol/B2: 4.69292  Sterimol/B3: 4.88814
  Sterimol/B4: 7.48049  Sterimol/L: 12.4538 
 
 Surface and Volume Properties
  Accessible surface: 540.768  Positive charged surface: 356.195  Negative charged surface: 184.572  Volume: 324
  Hydrophobic surface: 455  Hydrophilic surface: 85.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03118653
PUBCHEM-ZINC04395595