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PUBCHEM-ZINC02945320

 MMsINC code: MMs02964291
Type: Neutral
Formula: C24H23BrN2O3S
SMILES:   Brc1ccccc1C(=O)Nc1sc2c(CCCC2)c1C(=O)Nc1ccccc1OCC
InChI:   InChI=1/C24H23BrN2O3S/c1-2-30-19-13-7-6-12-18(19)26-23(29)21-16-10-4-8-14-20(16)31-24(21)27-22(28)15-9-3-5-11-17(15)25/h3,5-7,9,11-13H,2,4,8,10,14H2,1H3,(H,26,29)(H,27,28)

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Potential Energy
Epot(MMFF94)=129.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.429 g/mol  logS: -7.84666  SlogP: 6.29264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15384  Sterimol/B1: 2.21906  Sterimol/B2: 4.67405  Sterimol/B3: 7.45765
  Sterimol/B4: 9.83235  Sterimol/L: 16.18 
 
 Surface and Volume Properties
  Accessible surface: 753.987  Positive charged surface: 433.466  Negative charged surface: 320.521  Volume: 424.75
  Hydrophobic surface: 678.74  Hydrophilic surface: 75.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.