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IFLAB-ZINC04063469

 MMsINC code: MMs02011585
Type: Neutral
Formula: C13H8ClN3OS2
SMILES:   Clc1sc(cc1)C(=O)Nc1scc(n1)-c1ccncc1
InChI:   InChI=1/C13H8ClN3OS2/c14-11-2-1-10(20-11)12(18)17-13-16-9(7-19-13)8-3-5-15-6-4-8/h1-7H,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=42.0039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.812 g/mol  logS: -4.8155  SlogP: 4.1723  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.43991e-07  Sterimol/B1: 2.18121  Sterimol/B2: 2.19234  Sterimol/B3: 3.6501
  Sterimol/B4: 5.43631  Sterimol/L: 17.296 
 
 Surface and Volume Properties
  Accessible surface: 514.602  Positive charged surface: 231.999  Negative charged surface: 282.603  Volume: 265.75
  Hydrophobic surface: 437.491  Hydrophilic surface: 77.111
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.