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PUBCHEM-ZINC02735631

 MMsINC code: MMs02913383
Type: Neutral
Formula: C24H23BrN6O4S
SMILES:   Brc1c(nn(C)c1C)-c1nnc(SCC(=O)Nc2cc3OCOc3cc2)n1-c1ccc(OCC)cc1
InChI:   InChI=1/C24H23BrN6O4S/c1-4-33-17-8-6-16(7-9-17)31-23(22-21(25)14(2)30(3)29-22)27-28-24(31)36-12-20(32)26-15-5-10-18-19(11-15)35-13-34-18/h5-11H,4,12-13H2,1-3H3,(H,26,32)

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Potential Energy
Epot(MMFF94)=143.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 571.456 g/mol  logS: -8.0418  SlogP: 4.95612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221947  Sterimol/B1: 2.15164  Sterimol/B2: 2.85347  Sterimol/B3: 4.20473
  Sterimol/B4: 13.4312  Sterimol/L: 22.2353 
 
 Surface and Volume Properties
  Accessible surface: 836.805  Positive charged surface: 517.456  Negative charged surface: 319.349  Volume: 474.25
  Hydrophobic surface: 633.664  Hydrophilic surface: 203.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.