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PUBCHEM-ZINC04531301

 MMsINC code: MMs03129869
Type: Neutral
Formula: C12H14BrNO2S3
SMILES:   Brc1ccccc1CSC(=S)NC1CCS(=O)(=O)C1
InChI:   InChI=1/C12H14BrNO2S3/c13-11-4-2-1-3-9(11)7-18-12(17)14-10-5-6-19(15,16)8-10/h1-4,10H,5-8H2,(H,14,17)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.351 g/mol  logS: -5.36598  SlogP: 3.0103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424895  Sterimol/B1: 2.46342  Sterimol/B2: 2.70843  Sterimol/B3: 4.68927
  Sterimol/B4: 6.04489  Sterimol/L: 16.519 
 
 Surface and Volume Properties
  Accessible surface: 544.858  Positive charged surface: 229.045  Negative charged surface: 315.813  Volume: 288.25
  Hydrophobic surface: 371.214  Hydrophilic surface: 173.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.