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PUBCHEM-ZINC05982101

 MMsINC code: MMs03476655
Type: Ionized
Formula: C11H14NS2+
SMILES:   s1ccc(C)c1C[NH2+]Cc1sccc1
InChI:   InChI=1/C11H13NS2/c1-9-4-6-14-11(9)8-12-7-10-3-2-5-13-10/h2-6,12H,7-8H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.85084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.372 g/mol  logS: -2.6427  SlogP: 2.91442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123075  Sterimol/B1: 1.969  Sterimol/B2: 3.48679  Sterimol/B3: 3.60827
  Sterimol/B4: 6.168  Sterimol/L: 13.3797 
 
 Surface and Volume Properties
  Accessible surface: 453.65  Positive charged surface: 234.178  Negative charged surface: 219.472  Volume: 221.375
  Hydrophobic surface: 426.071  Hydrophilic surface: 27.579
 
 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:


MMs03476654
PUBCHEM-ZINC05982101