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IBS-ZINC02274723

 MMsINC code: MMs01821381
Type: Neutral
Formula: C23H24BrN5O4S
SMILES:   Brc1ccc(NS(=O)(=O)c2cc(C=3NC(=O)c4n(nc(c4N=3)CCC)C)c(OCC)cc2
)cc1
InChI:   InChI=1/C23H24BrN5O4S/c1-4-6-18-20-21(29(3)27-18)23(30)26-22(25-20)17-13-16(11-12-19(17)33-5-2)34(31,32)28-15-9-7-14(24)8-10-15/h7-13,28H,4-6H2,1-3H3,(H,25,26,30)

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Potential Energy
Epot(MMFF94)=64.4221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.446 g/mol  logS: -6.60252  SlogP: 4.51547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13921  Sterimol/B1: 4.16541  Sterimol/B2: 4.78248  Sterimol/B3: 5.75419
  Sterimol/B4: 8.12238  Sterimol/L: 15.7411 
 
 Surface and Volume Properties
  Accessible surface: 736.053  Positive charged surface: 423.843  Negative charged surface: 312.211  Volume: 452.375
  Hydrophobic surface: 538.655  Hydrophilic surface: 197.398
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.