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ENAMINE-ZINC03214235

 MMsINC code: MMs01308777
Type: Neutral
Formula: C23H19BrN4O3S
SMILES:   Brc1ccc(S(=O)(=O)N\N=C\c2cn(nc2-c2ccc(OC)cc2)-c2ccccc2)cc1
InChI:   InChI=1/C23H19BrN4O3S/c1-31-21-11-7-17(8-12-21)23-18(16-28(26-23)20-5-3-2-4-6-20)15-25-27-32(29,30)22-13-9-19(24)10-14-22/h2-16,27H,1H3/b25-15+

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Potential Energy
Epot(MMFF94)=134.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.4 g/mol  logS: -7.2025  SlogP: 4.6228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866999  Sterimol/B1: 4.01337  Sterimol/B2: 4.66594  Sterimol/B3: 5.29537
  Sterimol/B4: 11.3452  Sterimol/L: 18.0818 
 
 Surface and Volume Properties
  Accessible surface: 766.433  Positive charged surface: 360.833  Negative charged surface: 405.599  Volume: 426.875
  Hydrophobic surface: 619.285  Hydrophilic surface: 147.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.