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NCID-ZINC01578344

 MMsINC code: MMs02236402
Type: Neutral
Formula: C14H11ClN4O2S
SMILES:   Clc1c2ncc(nc2ccc1)NS(=O)(=O)c1ccc(N)cc1
InChI:   InChI=1/C14H11ClN4O2S/c15-11-2-1-3-12-14(11)17-8-13(18-12)19-22(20,21)10-6-4-9(16)5-7-10/h1-8H,16H2,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.787 g/mol  logS: -3.11235  SlogP: 2.6662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121909  Sterimol/B1: 2.70982  Sterimol/B2: 3.51949  Sterimol/B3: 4.74831
  Sterimol/B4: 7.14701  Sterimol/L: 13.6178 
 
 Surface and Volume Properties
  Accessible surface: 506.589  Positive charged surface: 257.134  Negative charged surface: 249.454  Volume: 274.375
  Hydrophobic surface: 332.214  Hydrophilic surface: 174.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.