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IFLAB-ZINC02468278

 MMsINC code: MMs01991726
Type: Neutral
Formula: C15H14ClN5OS2
SMILES:   Clc1ccc(-n2ccnc2SCC(=O)Nc2sc(nn2)CC)cc1
InChI:   InChI=1/C15H14ClN5OS2/c1-2-13-19-20-14(24-13)18-12(22)9-23-15-17-7-8-21(15)11-5-3-10(16)4-6-11/h3-8H,2,9H2,1H3,(H,18,20,22)

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Potential Energy
Epot(MMFF94)=73.6792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.896 g/mol  logS: -6.1931  SlogP: 3.67037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230243  Sterimol/B1: 2.32895  Sterimol/B2: 3.79783  Sterimol/B3: 5.57389
  Sterimol/B4: 6.62648  Sterimol/L: 18.9409 
 
 Surface and Volume Properties
  Accessible surface: 625.727  Positive charged surface: 334.538  Negative charged surface: 291.189  Volume: 324.25
  Hydrophobic surface: 452.059  Hydrophilic surface: 173.668
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.