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PUBCHEM-ZINC02889787

 MMsINC code: MMs02954859
Type: Neutral
Formula: C22H20BrNO4S
SMILES:   Brc1ccc(cc1)-c1csc(NC(=O)COc2cc(ccc2C)C)c1C(OC)=O
InChI:   InChI=1/C22H20BrNO4S/c1-13-4-5-14(2)18(10-13)28-11-19(25)24-21-20(22(26)27-3)17(12-29-21)15-6-8-16(23)9-7-15/h4-10,12H,11H2,1-3H3,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.375 g/mol  logS: -7.92959  SlogP: 5.59854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017387  Sterimol/B1: 2.69644  Sterimol/B2: 2.70542  Sterimol/B3: 3.44012
  Sterimol/B4: 7.69818  Sterimol/L: 21.4894 
 
 Surface and Volume Properties
  Accessible surface: 729.212  Positive charged surface: 377  Negative charged surface: 352.212  Volume: 401.75
  Hydrophobic surface: 658.073  Hydrophilic surface: 71.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.