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NCID-ZINC01616105

 MMsINC code: MMs02265673
Type: Neutral
Formula: C21H16ClN5O3S2
SMILES:   Clc1cc(Nc2ncccc2C(=O)Nc2ccc(S(=O)(=O)Nc3sccn3)cc2)ccc1
InChI:   InChI=1/C21H16ClN5O3S2/c22-14-3-1-4-16(13-14)25-19-18(5-2-10-23-19)20(28)26-15-6-8-17(9-7-15)32(29,30)27-21-24-11-12-31-21/h1-13H,(H,23,25)(H,24,27)(H,26,28)

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Potential Energy
Epot(MMFF94)=100.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.976 g/mol  logS: -5.89581  SlogP: 4.9882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965495  Sterimol/B1: 2.30818  Sterimol/B2: 3.61052  Sterimol/B3: 6.35975
  Sterimol/B4: 8.99718  Sterimol/L: 18.8254 
 
 Surface and Volume Properties
  Accessible surface: 709.171  Positive charged surface: 360.109  Negative charged surface: 349.061  Volume: 399.75
  Hydrophobic surface: 548.456  Hydrophilic surface: 160.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.