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CHEMSTAR-ZINC03991840

 MMsINC code: MMs01086054
Type: Neutral
Formula: C14H11BrN2O2S2
SMILES:   Brc1ccc(NS(=O)(=O)c2cc3sc(nc3cc2)C)cc1
InChI:   InChI=1/C14H11BrN2O2S2/c1-9-16-13-7-6-12(8-14(13)20-9)21(18,19)17-11-4-2-10(15)3-5-11/h2-8,17H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.29 g/mol  logS: -4.81451  SlogP: 4.16802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105582  Sterimol/B1: 3.19092  Sterimol/B2: 4.17354  Sterimol/B3: 5.03634
  Sterimol/B4: 6.48511  Sterimol/L: 14.6648 
 
 Surface and Volume Properties
  Accessible surface: 539.351  Positive charged surface: 226.898  Negative charged surface: 312.452  Volume: 289.625
  Hydrophobic surface: 433.987  Hydrophilic surface: 105.364
 
 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.