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ENAMINE-ZINC06881488

 MMsINC code: MMs01709835
Type: Ionized
Formula: C20H21ClN3OS+
SMILES:   Clc1cccc(NC(=O)C[NH+]2CCCC2c2sc3c(n2)cccc3)c1C
InChI:   InChI=1/C20H20ClN3OS/c1-13-14(21)6-4-8-15(13)22-19(25)12-24-11-5-9-17(24)20-23-16-7-2-3-10-18(16)26-20/h2-4,6-8,10,17H,5,9,11-12H2,1H3,(H,22,25)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.927 g/mol  logS: -5.19244  SlogP: 3.71212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11768  Sterimol/B1: 2.06587  Sterimol/B2: 4.83874  Sterimol/B3: 6.69473
  Sterimol/B4: 6.7292  Sterimol/L: 17.8521 
 
 Surface and Volume Properties
  Accessible surface: 648.521  Positive charged surface: 366.437  Negative charged surface: 282.085  Volume: 362
  Hydrophobic surface: 590.633  Hydrophilic surface: 57.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01709834
ENAMINE-ZINC06881488