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IFLAB-ZINC02468262

 MMsINC code: MMs01991719
Type: Neutral
Formula: C18H13ClN4OS2
SMILES:   Clc1cc(-n2ccnc2SCC(=O)Nc2sc3c(n2)cccc3)ccc1
InChI:   InChI=1/C18H13ClN4OS2/c19-12-4-3-5-13(10-12)23-9-8-20-18(23)25-11-16(24)22-17-21-14-6-1-2-7-15(14)26-17/h1-10H,11H2,(H,21,22,24)

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Potential Energy
Epot(MMFF94)=83.0084 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: 0.0161519  Sterimol/B1: 3.07676  Sterimol/B2: 4.0478  Sterimol/B3: 5.59958
  Sterimol/B4: 5.94066  Sterimol/L: 19.0975 
 
 Surface and Volume Properties
  Accessible surface: 646.703  Positive charged surface: 331.667  Negative charged surface: 315.036  Volume: 343.875
  Hydrophobic surface: 508.553  Hydrophilic surface: 138.15
 
 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.