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PUBCHEM-ZINC03730727

 MMsINC code: MMs03060955
Type: Ionized
Formula: C14H18ClN2S2+
SMILES:   Clc1sc(cc1)C([NH+]1CCNCC1)c1sccc1C
InChI:   InChI=1/C14H17ClN2S2/c1-10-4-9-18-14(10)13(11-2-3-12(15)19-11)17-7-5-16-6-8-17/h2-4,9,13,16H,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)=48.5664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.897 g/mol  logS: -3.73498  SlogP: 2.44442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264095  Sterimol/B1: 2.07418  Sterimol/B2: 3.03043  Sterimol/B3: 6.02996
  Sterimol/B4: 8.63684  Sterimol/L: 11.3487 
 
 Surface and Volume Properties
  Accessible surface: 520.273  Positive charged surface: 291.692  Negative charged surface: 228.582  Volume: 290.625
  Hydrophobic surface: 479.375  Hydrophilic surface: 40.898
 
 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:


MMs03060954
PUBCHEM-ZINC03730727