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IFLAB-ZINC03007343

 MMsINC code: MMs02004344
Type: Neutral
Formula: C17H13Cl2N3OS2
SMILES:   Clc1ccccc1-c1nc(sn1)SCC(=O)NCc1ccccc1Cl
InChI:   InChI=1/C17H13Cl2N3OS2/c18-13-7-3-1-5-11(13)9-20-15(23)10-24-17-21-16(22-25-17)12-6-2-4-8-14(12)19/h1-8H,9-10H2,(H,20,23)

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Potential Energy
Epot(MMFF94)=71.6786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.349 g/mol  logS: -8.4392  SlogP: 5.1868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230942  Sterimol/B1: 2.42114  Sterimol/B2: 3.34746  Sterimol/B3: 4.957
  Sterimol/B4: 5.94253  Sterimol/L: 21.0236 
 
 Surface and Volume Properties
  Accessible surface: 646.649  Positive charged surface: 317.82  Negative charged surface: 328.829  Volume: 342.25
  Hydrophobic surface: 523.108  Hydrophilic surface: 123.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.