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PUBCHEM-ZINC03727137

 MMsINC code: MMs03059047
Type: Ionized
Formula: C16H20ClN2S2+
SMILES:   Clc1sc(cc1)C([NH+]1CCNCC1)c1ccc(SC)cc1
InChI:   InChI=1/C16H19ClN2S2/c1-20-13-4-2-12(3-5-13)16(14-6-7-15(17)21-14)19-10-8-18-9-11-19/h2-7,16,18H,8-11H2,1H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.935 g/mol  logS: -4.78924  SlogP: 2.7964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159196  Sterimol/B1: 4.08059  Sterimol/B2: 4.66301  Sterimol/B3: 4.8541
  Sterimol/B4: 7.4504  Sterimol/L: 14.4138 
 
 Surface and Volume Properties
  Accessible surface: 573.963  Positive charged surface: 329.962  Negative charged surface: 244.001  Volume: 322.125
  Hydrophobic surface: 490.368  Hydrophilic surface: 83.595
 
 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:


MMs03059046
PUBCHEM-ZINC03727137