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CHEMDIV-ZINC00633840

 MMsINC code: MMs00856094
Type: Neutral
Formula: C20H22BrNO4S
SMILES:   Brc1cc(ccc1OCC(=O)Nc1sc2c(CCCC2)c1C(OCC)=O)C
InChI:   InChI=1/C20H22BrNO4S/c1-3-25-20(24)18-13-6-4-5-7-16(13)27-19(18)22-17(23)11-26-15-9-8-12(2)10-14(15)21/h8-10H,3-7,11H2,1-2H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=94.9208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.369 g/mol  logS: -6.75876  SlogP: 4.89196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216389  Sterimol/B1: 2.1015  Sterimol/B2: 2.52494  Sterimol/B3: 4.67068
  Sterimol/B4: 10.5051  Sterimol/L: 19.433 
 
 Surface and Volume Properties
  Accessible surface: 710.075  Positive charged surface: 419.657  Negative charged surface: 290.419  Volume: 380.875
  Hydrophobic surface: 617.18  Hydrophilic surface: 92.895
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.