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ENAMINE-ZINC03176567

 MMsINC code: MMs01295969
Type: Neutral
Formula: C16H16Cl2N2O2S2
SMILES:   Clc1sc(cc1)C(=O)NC1CCCCC1NC(=O)c1sc(Cl)cc1
InChI:   InChI=1/C16H16Cl2N2O2S2/c17-13-7-5-11(23-13)15(21)19-9-3-1-2-4-10(9)20-16(22)12-6-8-14(18)24-12/h5-10H,1-4H2,(H,19,21)(H,20,22)/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.5791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.354 g/mol  logS: -6.13184  SlogP: 4.5874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114864  Sterimol/B1: 3.46352  Sterimol/B2: 4.819  Sterimol/B3: 4.84885
  Sterimol/B4: 8.34693  Sterimol/L: 14.0145 
 
 Surface and Volume Properties
  Accessible surface: 620.568  Positive charged surface: 250.222  Negative charged surface: 370.345  Volume: 335.25
  Hydrophobic surface: 557.366  Hydrophilic surface: 63.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.