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PUBCHEM-ZINC06520143

 MMsINC code: MMs03778658
Type: Neutral
Formula: C14H15BrN2O4S
SMILES:   Brc1cc(SC=2N(COCCO)C(=O)NC(=O)C=2C)ccc1
InChI:   InChI=1/C14H15BrN2O4S/c1-9-12(19)16-14(20)17(8-21-6-5-18)13(9)22-11-4-2-3-10(15)7-11/h2-4,7,18H,5-6,8H2,1H3,(H,16,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.254 g/mol  logS: -4.2305  SlogP: 2.2909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26131  Sterimol/B1: 2.30705  Sterimol/B2: 3.38693  Sterimol/B3: 6.89591
  Sterimol/B4: 7.29281  Sterimol/L: 13.6383 
 
 Surface and Volume Properties
  Accessible surface: 545.157  Positive charged surface: 283.003  Negative charged surface: 262.154  Volume: 300.875
  Hydrophobic surface: 361.017  Hydrophilic surface: 184.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.