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NCID-ZINC01735327

 MMsINC code: MMs02357406
Type: Neutral
Formula: C26H20Cl2N4S2
SMILES:   Clc1ccc(NC(=S)Nc2ccc(cc2)-c2ccc(NC(=S)Nc3ccc(Cl)cc3)cc2)cc1
InChI:   InChI=1/C26H20Cl2N4S2/c27-19-5-13-23(14-6-19)31-25(33)29-21-9-1-17(2-10-21)18-3-11-22(12-4-18)30-26(34)32-24-15-7-20(28)8-16-24/h1-16H,(H2,29,31,33)(H2,30,32,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=249.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.512 g/mol  logS: -11.4475  SlogP: 8.2782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369904  Sterimol/B1: 2.09889  Sterimol/B2: 2.86859  Sterimol/B3: 5.92623
  Sterimol/B4: 6.7257  Sterimol/L: 25.3566 
 
 Surface and Volume Properties
  Accessible surface: 802.865  Positive charged surface: 352.353  Negative charged surface: 439.124  Volume: 457.75
  Hydrophobic surface: 637.274  Hydrophilic surface: 165.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.