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ENAMINE-ZINC03359170

 MMsINC code: MMs01394761
Type: Ionized
Formula: C18H19BrNO4S-
SMILES:   Brc1cc(C(=O)[O-])c(NS(=O)(=O)c2cc(ccc2C)C(C)(C)C)cc1
InChI:   InChI=1/C18H20BrNO4S/c1-11-5-6-12(18(2,3)4)9-16(11)25(23,24)20-15-8-7-13(19)10-14(15)17(21)22/h5-10,20H,1-4H3,(H,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.323 g/mol  logS: -6.54701  SlogP: 3.21932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322582  Sterimol/B1: 2.16068  Sterimol/B2: 4.81739  Sterimol/B3: 4.94387
  Sterimol/B4: 10.4658  Sterimol/L: 11.614 
 
 Surface and Volume Properties
  Accessible surface: 550.713  Positive charged surface: 251.397  Negative charged surface: 299.316  Volume: 350
  Hydrophobic surface: 389.418  Hydrophilic surface: 161.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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: 1
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Parent related molecule:


MMs01394760
ENAMINE-ZINC03359170