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PUBCHEM-ZINC03730645

 MMsINC code: MMs03060895
Type: Ionized
Formula: C14H19N2S2+
SMILES:   s1ccc(C)c1C([NH+]1CCNCC1)c1sccc1
InChI:   InChI=1/C14H18N2S2/c1-11-4-10-18-14(11)13(12-3-2-9-17-12)16-7-5-15-6-8-16/h2-4,9-10,13,15H,5-8H2,1H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.452 g/mol  logS: -2.68943  SlogP: 1.79102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257775  Sterimol/B1: 2.08416  Sterimol/B2: 3.06651  Sterimol/B3: 5.99477
  Sterimol/B4: 7.49305  Sterimol/L: 11.3802 
 
 Surface and Volume Properties
  Accessible surface: 492.395  Positive charged surface: 308.834  Negative charged surface: 183.561  Volume: 276.125
  Hydrophobic surface: 451.547  Hydrophilic surface: 40.848
 
 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:


MMs03060894
PUBCHEM-ZINC03730645