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ENAMINE-ZINC00521086

 MMsINC code: MMs01232480
Type: Neutral
Formula: C13H7BrO2S
SMILES:   Brc1cc2c(OC(=CC2=O)c2sccc2)cc1
InChI:   InChI=1/C13H7BrO2S/c14-8-3-4-11-9(6-8)10(15)7-12(16-11)13-2-1-5-17-13/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.167 g/mol  logS: -5.44555  SlogP: 4.1268  Reactive groups: 1
 
 Topological Properties
  Globularity: 8.5439e-07  Sterimol/B1: 2.18131  Sterimol/B2: 2.18869  Sterimol/B3: 3.19
  Sterimol/B4: 5.74308  Sterimol/L: 15.6328 
 
 Surface and Volume Properties
  Accessible surface: 460.921  Positive charged surface: 162.368  Negative charged surface: 298.553  Volume: 236.25
  Hydrophobic surface: 417.789  Hydrophilic surface: 43.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.