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IBS-ZINC00943977

 MMsINC code: MMs01758540
Type: Neutral
Formula: C21H21BrN4O4S
SMILES:   Brc1cc(ccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2nc(nc(c2)C)C)cc1)C
InChI:   InChI=1/C21H21BrN4O4S/c1-13-4-9-19(18(22)10-13)30-12-21(27)25-16-5-7-17(8-6-16)31(28,29)26-20-11-14(2)23-15(3)24-20/h4-11H,12H2,1-3H3,(H,25,27)(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.393 g/mol  logS: -6.17764  SlogP: 3.98266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420776  Sterimol/B1: 3.47998  Sterimol/B2: 4.12035  Sterimol/B3: 4.61384
  Sterimol/B4: 6.87339  Sterimol/L: 21.8554 
 
 Surface and Volume Properties
  Accessible surface: 748.738  Positive charged surface: 391.108  Negative charged surface: 357.63  Volume: 413.5
  Hydrophobic surface: 593.268  Hydrophilic surface: 155.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.