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NCID-ZINC04362780

 MMsINC code: MMs02383986
Type: Neutral
Formula: C18H16Cl2N8O2S
SMILES:   Clc1ccc(NC(NC(Nc2ccc(S(=O)(=O)Nc3ncc(Cl)cn3)cc2)=N)=N)cc1
InChI:   InChI=1/C18H16Cl2N8O2S/c19-11-1-3-13(4-2-11)25-16(21)27-17(22)26-14-5-7-15(8-6-14)31(29,30)28-18-23-9-12(20)10-24-18/h1-10H,(H,23,24,28)(H5,21,22,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.352 g/mol  logS: -6.51712  SlogP: 3.56734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826806  Sterimol/B1: 2.48977  Sterimol/B2: 4.299  Sterimol/B3: 4.64711
  Sterimol/B4: 9.02463  Sterimol/L: 20.1681 
 
 Surface and Volume Properties
  Accessible surface: 706.477  Positive charged surface: 356.78  Negative charged surface: 349.697  Volume: 386.375
  Hydrophobic surface: 465.397  Hydrophilic surface: 241.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.