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CHEMBRIDGE-ZINC00729991

 MMsINC code: MMs00642629
Type: Neutral
Formula: C19H20BrNO4S
SMILES:   Brc1cc(OCC(=O)Nc2sc3CC(CCc3c2C(OC)=O)C)ccc1
InChI:   InChI=1/C19H20BrNO4S/c1-11-6-7-14-15(8-11)26-18(17(14)19(23)24-2)21-16(22)10-25-13-5-3-4-12(20)9-13/h3-5,9,11H,6-8,10H2,1-2H3,(H,21,22)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.342 g/mol  logS: -6.47285  SlogP: 4.43944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162503  Sterimol/B1: 2.33239  Sterimol/B2: 2.7688  Sterimol/B3: 3.42433
  Sterimol/B4: 8.75352  Sterimol/L: 19.4827 
 
 Surface and Volume Properties
  Accessible surface: 672.706  Positive charged surface: 392.965  Negative charged surface: 279.741  Volume: 364.25
  Hydrophobic surface: 572.922  Hydrophilic surface: 99.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.