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ASINEX-ZINC00729255

 MMsINC code: MMs00156144
Type: Neutral
Formula: C19H18BrN3O5S
SMILES:   Brc1ccc(S(=O)(=O)NNC(=O)C=2C(=O)N(c3c(cccc3)C=2O)CCC)cc1
InChI:   InChI=1/C19H18BrN3O5S/c1-2-11-23-15-6-4-3-5-14(15)17(24)16(19(23)26)18(25)21-22-29(27,28)13-9-7-12(20)8-10-13/h3-10,22,24H,2,11H2,1H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.339 g/mol  logS: -5.61169  SlogP: 2.4845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119439  Sterimol/B1: 2.3175  Sterimol/B2: 5.11875  Sterimol/B3: 5.26918
  Sterimol/B4: 8.58332  Sterimol/L: 16.5129 
 
 Surface and Volume Properties
  Accessible surface: 667.841  Positive charged surface: 306.124  Negative charged surface: 361.717  Volume: 376.375
  Hydrophobic surface: 469.988  Hydrophilic surface: 197.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.