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ENAMINE-ZINC03328296

 MMsINC code: MMs01374915
Type: Neutral
Formula: C20H15BrN4O3S2
SMILES:   Brc1sc(S(=O)(=O)Nc2nc3c(nc2Nc2ccc(cc2)C(=O)C)cccc3)cc1
InChI:   InChI=1/C20H15BrN4O3S2/c1-12(26)13-6-8-14(9-7-13)22-19-20(24-16-5-3-2-4-15(16)23-19)25-30(27,28)18-11-10-17(21)29-18/h2-11H,1H3,(H,22,23)(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.401 g/mol  logS: -6.26769  SlogP: 5.2008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11051  Sterimol/B1: 3.98281  Sterimol/B2: 5.60981  Sterimol/B3: 5.68834
  Sterimol/B4: 6.46006  Sterimol/L: 17.6914 
 
 Surface and Volume Properties
  Accessible surface: 681.387  Positive charged surface: 294.53  Negative charged surface: 386.857  Volume: 392.625
  Hydrophobic surface: 522.339  Hydrophilic surface: 159.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.