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ASINEX-ZINC01346535

 MMsINC code: MMs00241912
Type: Neutral
Formula: C17H13ClN6OS2
SMILES:   Clc1ccccc1-n1ncc2c1ncnc2SCC(=O)Nc1scc(n1)C
InChI:   InChI=1/C17H13ClN6OS2/c1-10-7-27-17(22-10)23-14(25)8-26-16-11-6-21-24(15(11)19-9-20-16)13-5-3-2-4-12(13)18/h2-7,9H,8H2,1H3,(H,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.917 g/mol  logS: -6.90097  SlogP: 3.96462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103993  Sterimol/B1: 3.01648  Sterimol/B2: 3.2765  Sterimol/B3: 3.85546
  Sterimol/B4: 5.19651  Sterimol/L: 22.2559 
 
 Surface and Volume Properties
  Accessible surface: 652.168  Positive charged surface: 359.037  Negative charged surface: 288.493  Volume: 350.125
  Hydrophobic surface: 489.224  Hydrophilic surface: 162.944
 
 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.