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CHEMBRIDGE-ZINC00674028

 MMsINC code: MMs00639397
Type: Neutral
Formula: C22H21BrN2O3S
SMILES:   Brc1cc(ccc1OCC(=O)Nc1sc(Cc2ccccc2)c(C)c1C(=O)N)C
InChI:   InChI=1/C22H21BrN2O3S/c1-13-8-9-17(16(23)10-13)28-12-19(26)25-22-20(21(24)27)14(2)18(29-22)11-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H2,24,27)(H,25,26)

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Potential Energy
Epot(MMFF94)=108.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.391 g/mol  logS: -7.32945  SlogP: 4.83461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357595  Sterimol/B1: 3.28401  Sterimol/B2: 4.35167  Sterimol/B3: 5.40676
  Sterimol/B4: 6.9811  Sterimol/L: 19.8314 
 
 Surface and Volume Properties
  Accessible surface: 723.822  Positive charged surface: 375.469  Negative charged surface: 348.353  Volume: 404.875
  Hydrophobic surface: 586.986  Hydrophilic surface: 136.836
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.