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ASINEX-ZINC00887978

MMsINC code: MMs00208734

Type: Ionized
Formula: C21H15BrNO5S-
SMILES:   Brc1ccc(cc1)C(=O)c1cc(S(=O)(=O)Nc2ccc(cc2)C(=O)[O-])c(cc1)C
InChI:   InChI=1/C21H16BrNO5S/c1-13-2-3-16(20(24)14-4-8-17(22)9-5-14)12-19(13)29(27,28)23-18-10-6-15(7-11-18)21(25)26/h2-12,23H,1H3,(H,25,26)/p-1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.6179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.323 g/mol  logS: -6.60024  SlogP: 3.15282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127391  Sterimol/B1: 2.42866  Sterimol/B2: 2.86507  Sterimol/B3: 5.9739
  Sterimol/B4: 10.0707  Sterimol/L: 16.4372 
 
 Surface and Volume Properties
  Accessible surface: 653.342  Positive charged surface: 256.245  Negative charged surface: 397.097  Volume: 378.5
  Hydrophobic surface: 456.461  Hydrophilic surface: 196.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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MMs00208733
ASINEX-ZINC00887978