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ASINEX-ZINC00818844

 MMsINC code: MMs00180119
Type: Neutral
Formula: C16H13ClN4OS2
SMILES:   Clc1ccccc1Cc1sc(nc1)NC(=O)CSc1ncccn1
InChI:   InChI=1/C16H13ClN4OS2/c17-13-5-2-1-4-11(13)8-12-9-20-16(24-12)21-14(22)10-23-15-18-6-3-7-19-15/h1-7,9H,8,10H2,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.892 g/mol  logS: -6.06882  SlogP: 3.90807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474065  Sterimol/B1: 2.29642  Sterimol/B2: 3.79046  Sterimol/B3: 4.68275
  Sterimol/B4: 5.60361  Sterimol/L: 19.231 
 
 Surface and Volume Properties
  Accessible surface: 611.313  Positive charged surface: 360.659  Negative charged surface: 250.654  Volume: 321.875
  Hydrophobic surface: 475.362  Hydrophilic surface: 135.951
 
 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.