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PUBCHEM-ZINC03730578

 MMsINC code: MMs03060843
Type: Ionized
Formula: C15H20ClN2S2+
SMILES:   Clc1sc(cc1)C([NH+]1CCNCC1)c1sc(cc1)CC
InChI:   InChI=1/C15H19ClN2S2/c1-2-11-3-4-12(19-11)15(13-5-6-14(16)20-13)18-9-7-17-8-10-18/h3-6,15,17H,2,7-10H2,1H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.924 g/mol  logS: -4.08967  SlogP: 2.69837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161009  Sterimol/B1: 4.01882  Sterimol/B2: 4.62637  Sterimol/B3: 4.90206
  Sterimol/B4: 7.72977  Sterimol/L: 13.4003 
 
 Surface and Volume Properties
  Accessible surface: 559.522  Positive charged surface: 353.805  Negative charged surface: 205.716  Volume: 307
  Hydrophobic surface: 495.465  Hydrophilic surface: 64.057
 
 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:


MMs03060842
PUBCHEM-ZINC03730578