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ASINEX-ZINC00850439

 MMsINC code: MMs00192212
Type: Neutral
Formula: C20H22BrNO4S
SMILES:   Brc1ccc(OCC(=O)Nc2sc3c(CCCC3)c2C(OCC)=O)cc1C
InChI:   InChI=1/C20H22BrNO4S/c1-3-25-20(24)18-14-6-4-5-7-16(14)27-19(18)22-17(23)11-26-13-8-9-15(21)12(2)10-13/h8-10H,3-7,11H2,1-2H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=94.7073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.369 g/mol  logS: -6.44531  SlogP: 4.89196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226545  Sterimol/B1: 2.08551  Sterimol/B2: 2.52255  Sterimol/B3: 4.70741
  Sterimol/B4: 10.3007  Sterimol/L: 19.7426 
 
 Surface and Volume Properties
  Accessible surface: 701.196  Positive charged surface: 411.629  Negative charged surface: 289.567  Volume: 378.75
  Hydrophobic surface: 601.04  Hydrophilic surface: 100.156
 
 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.