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PUBCHEM-ZINC06599794

 MMsINC code: MMs03815075
Type: Neutral
Formula: C28H28BrN3O5S
SMILES:   Brc1cc(ccc1NC(=O)COc1ccc(cc1C(OCC)=O)C1NC(=O)c2c3CCCCc3sc2N1
)C
InChI:   InChI=1/C28H28BrN3O5S/c1-3-36-28(35)18-13-16(25-31-26(34)24-17-6-4-5-7-22(17)38-27(24)32-25)9-11-21(18)37-14-23(33)30-20-10-8-15(2)12-19(20)29/h8-13,25,32H,3-7,14H2,1-2H3,(H,30,33)(H,31,34)/t25-/m0/s1

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Potential Energy
Epot(MMFF94)=108.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 598.518 g/mol  logS: -8.49882  SlogP: 5.84156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109716  Sterimol/B1: 2.22054  Sterimol/B2: 3.39214  Sterimol/B3: 6.8071
  Sterimol/B4: 12.1821  Sterimol/L: 21.1182 
 
 Surface and Volume Properties
  Accessible surface: 883.439  Positive charged surface: 545.567  Negative charged surface: 337.872  Volume: 506.5
  Hydrophobic surface: 714.941  Hydrophilic surface: 168.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.