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ENAMINE-ZINC03438431

 MMsINC code: MMs01442383
Type: Neutral
Formula: C19H13ClN4OS2
SMILES:   Clc1ncccc1NC(=O)CSc1ncnc2sc(cc12)-c1ccccc1
InChI:   InChI=1/C19H13ClN4OS2/c20-17-14(7-4-8-21-17)24-16(25)10-26-18-13-9-15(12-5-2-1-3-6-12)27-19(13)23-11-22-18/h1-9,11H,10H2,(H,24,25)

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Potential Energy
Epot(MMFF94)=101.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.925 g/mol  logS: -8.06435  SlogP: 5.1375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0069799  Sterimol/B1: 2.7852  Sterimol/B2: 2.82515  Sterimol/B3: 3.22962
  Sterimol/B4: 9.07701  Sterimol/L: 19.8119 
 
 Surface and Volume Properties
  Accessible surface: 656.979  Positive charged surface: 327.454  Negative charged surface: 323.635  Volume: 353.625
  Hydrophobic surface: 496.376  Hydrophilic surface: 160.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.