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PUBCHEM-ZINC06184087

 MMsINC code: MMs03585570
Type: Neutral
Formula: C29H23BrN3O2S+
SMILES:   Brc1ccc(cc1)C(=O)CSc1n(c2[n+](cccc2)c1C(=O)Nc1ccc(cc1)C)-c1c
cccc1
InChI:   InChI=1/C29H22BrN3O2S/c1-20-10-16-23(17-11-20)31-28(35)27-29(36-19-25(34)21-12-14-22(30)15-13-21)33(24-7-3-2-4-8-24)26-9-5-6-18-32(26)27/h2-18H,19H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=162.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 557.492 g/mol  logS: -10.4199  SlogP: 6.51422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117915  Sterimol/B1: 4.31149  Sterimol/B2: 5.34364  Sterimol/B3: 7.36715
  Sterimol/B4: 9.48855  Sterimol/L: 17.8297 
 
 Surface and Volume Properties
  Accessible surface: 823.738  Positive charged surface: 411.337  Negative charged surface: 412.4  Volume: 486.75
  Hydrophobic surface: 722.672  Hydrophilic surface: 101.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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.