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ASINEX-ZINC00624236

 MMsINC code: MMs00142139
Type: Neutral
Formula: C16H18BrN3O4S
SMILES:   Brc1oc(cc1)C(=O)Nc1ccccc1N1CCN(S(=O)(=O)C)CC1
InChI:   InChI=1/C16H18BrN3O4S/c1-25(22,23)20-10-8-19(9-11-20)13-5-3-2-4-12(13)18-16(21)14-6-7-15(17)24-14/h2-7H,8-11H2,1H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.307 g/mol  logS: -4.46838  SlogP: 2.376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081496  Sterimol/B1: 3.16888  Sterimol/B2: 4.04224  Sterimol/B3: 6.2266
  Sterimol/B4: 7.16279  Sterimol/L: 15.8712 
 
 Surface and Volume Properties
  Accessible surface: 622.666  Positive charged surface: 316.72  Negative charged surface: 305.945  Volume: 338
  Hydrophobic surface: 504.438  Hydrophilic surface: 118.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.