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PUBCHEM-ZINC01013213

 MMsINC code: MMs02756820
Type: Neutral
Formula: C11H9BrN2O3S
SMILES:   Brc1ccc(NC(=O)CN2C(=O)CSC2=O)cc1
InChI:   InChI=1/C11H9BrN2O3S/c12-7-1-3-8(4-2-7)13-9(15)5-14-10(16)6-18-11(14)17/h1-4H,5-6H2,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.174 g/mol  logS: -4.32793  SlogP: 2.083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082523  Sterimol/B1: 3.17918  Sterimol/B2: 3.7023  Sterimol/B3: 3.85986
  Sterimol/B4: 4.64978  Sterimol/L: 15.13 
 
 Surface and Volume Properties
  Accessible surface: 488.127  Positive charged surface: 207.92  Negative charged surface: 280.207  Volume: 242.75
  Hydrophobic surface: 311.204  Hydrophilic surface: 176.923
 
 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.