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IFLAB-ZINC02468303

 MMsINC code: MMs01991735
Type: Neutral
Formula: C18H13ClN4OS2
SMILES:   Clc1ccc(-n2ccnc2SCC(=O)Nc2sc3c(n2)cccc3)cc1
InChI:   InChI=1/C18H13ClN4OS2/c19-12-5-7-13(8-6-12)23-10-9-20-18(23)25-11-16(24)22-17-21-14-3-1-2-4-15(14)26-17/h1-10H,11H2,(H,21,22,24)

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Potential Energy
Epot(MMFF94)=84.5625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.914 g/mol  logS: -7.34768  SlogP: 4.8662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146985  Sterimol/B1: 3.02003  Sterimol/B2: 3.22334  Sterimol/B3: 5.99637
  Sterimol/B4: 6.24159  Sterimol/L: 19.108 
 
 Surface and Volume Properties
  Accessible surface: 646.734  Positive charged surface: 331.847  Negative charged surface: 314.887  Volume: 343.625
  Hydrophobic surface: 508.585  Hydrophilic surface: 138.149
 
 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.