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ENAMINE-ZINC03265438

 MMsINC code: MMs01339346
Type: Neutral
Formula: C22H22Cl4N6S2
SMILES:   Clc1cc(Cl)ccc1NC(=S)NNC=1CC(C=C(NNC(=S)Nc2ccc(Cl)cc2Cl)C=1)(
C)C
InChI:   InChI=1/C22H22Cl4N6S2/c1-22(2)10-14(29-31-20(33)27-18-5-3-12(23)7-16(18)25)9-15(11-22)30-32-21(34)28-19-6-4-13(24)8-17(19)26/h3-10,29-30H,11H2,1-2H3,(H2,27,31,33)(H2,28,32,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 576.404 g/mol  logS: -9.75358  SlogP: 6.7801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358619  Sterimol/B1: 2.06355  Sterimol/B2: 3.81665  Sterimol/B3: 4.1397
  Sterimol/B4: 10.7919  Sterimol/L: 23.8873 
 
 Surface and Volume Properties
  Accessible surface: 844.34  Positive charged surface: 314.784  Negative charged surface: 529.555  Volume: 477.875
  Hydrophobic surface: 618.745  Hydrophilic surface: 225.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.