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IFLAB-ZINC04341661

 MMsINC code: MMs02045176
Type: Neutral
Formula: C16H11ClN6OS2
SMILES:   Clc1ccc(-n2ncc3c2ncnc3SCC(=O)Nc2sccn2)cc1
InChI:   InChI=1/C16H11ClN6OS2/c17-10-1-3-11(4-2-10)23-14-12(7-21-23)15(20-9-19-14)26-8-13(24)22-16-18-5-6-25-16/h1-7,9H,8H2,(H,18,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.89 g/mol  logS: -6.58758  SlogP: 3.6562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0068275  Sterimol/B1: 2.15243  Sterimol/B2: 3.01665  Sterimol/B3: 3.11418
  Sterimol/B4: 5.82642  Sterimol/L: 22.3494 
 
 Surface and Volume Properties
  Accessible surface: 629.083  Positive charged surface: 341.656  Negative charged surface: 282.051  Volume: 333.75
  Hydrophobic surface: 460.677  Hydrophilic surface: 168.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.