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ASINEX-ZINC01346536

 MMsINC code: MMs00241913
Type: Neutral
Formula: C16H11ClN6OS2
SMILES:   Clc1ccccc1-n1ncc2c1ncnc2SCC(=O)Nc1sccn1
InChI:   InChI=1/C16H11ClN6OS2/c17-11-3-1-2-4-12(11)23-14-10(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)=92.2148 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: 0.00145754  Sterimol/B1: 2.37265  Sterimol/B2: 2.37743  Sterimol/B3: 3.28215
  Sterimol/B4: 6.39249  Sterimol/L: 21.1554 
 
 Surface and Volume Properties
  Accessible surface: 617.779  Positive charged surface: 343.439  Negative charged surface: 269.328  Volume: 333.125
  Hydrophobic surface: 461.125  Hydrophilic surface: 156.654
 
 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.