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PUBCHEM-ZINC00943086

 MMsINC code: MMs02743968
Type: Neutral
Formula: C19H20BrNO4S
SMILES:   Brc1ccccc1OCC(=O)Nc1sc2CC(CCc2c1C(OC)=O)C
InChI:   InChI=1/C19H20BrNO4S/c1-11-7-8-12-15(9-11)26-18(17(12)19(23)24-2)21-16(22)10-25-14-6-4-3-5-13(14)20/h3-6,11H,7-10H2,1-2H3,(H,21,22)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=99.1702 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: 0.015423  Sterimol/B1: 2.90979  Sterimol/B2: 3.22121  Sterimol/B3: 3.58975
  Sterimol/B4: 8.88581  Sterimol/L: 19.4609 
 
 Surface and Volume Properties
  Accessible surface: 673.45  Positive charged surface: 398.384  Negative charged surface: 275.066  Volume: 362.875
  Hydrophobic surface: 578.052  Hydrophilic surface: 95.398
 
 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.