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CHEMBLOCK-ZINC04751616

 MMsINC code: MMs00576844
Type: Neutral
Formula: C12H16BrN3O3S
SMILES:   Brc1cc2N(CC)C(=O)N(c2cc1NS(=O)(=O)C)CC
InChI:   InChI=1/C12H16BrN3O3S/c1-4-15-10-6-8(13)9(14-20(3,18)19)7-11(10)16(5-2)12(15)17/h6-7,14H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.248 g/mol  logS: -2.97736  SlogP: 2.6068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146075  Sterimol/B1: 2.5032  Sterimol/B2: 3.09608  Sterimol/B3: 4.57723
  Sterimol/B4: 9.39296  Sterimol/L: 13.3371 
 
 Surface and Volume Properties
  Accessible surface: 518.8  Positive charged surface: 271.73  Negative charged surface: 247.07  Volume: 281.125
  Hydrophobic surface: 361.912  Hydrophilic surface: 156.888
 
 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.