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CHEMBRIDGE-ZINC01140974

 MMsINC code: MMs00669847
Type: Neutral
Formula: C19H17ClN2OS2
SMILES:   Clc1ccc(cc1)-c1nc(sc1)SCC(=O)NCCc1ccccc1
InChI:   InChI=1/C19H17ClN2OS2/c20-16-8-6-15(7-9-16)17-12-24-19(22-17)25-13-18(23)21-11-10-14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H,21,23)

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Potential Energy
Epot(MMFF94)=67.5758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.943 g/mol  logS: -7.00906  SlogP: 4.91447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177419  Sterimol/B1: 3.50077  Sterimol/B2: 3.6171  Sterimol/B3: 3.61946
  Sterimol/B4: 4.77472  Sterimol/L: 23.9552 
 
 Surface and Volume Properties
  Accessible surface: 671.557  Positive charged surface: 317.147  Negative charged surface: 354.41  Volume: 355.5
  Hydrophobic surface: 565.314  Hydrophilic surface: 106.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.