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CHEMBRIDGE-ZINC01234208

 MMsINC code: MMs00693290
Type: Neutral
Formula: C14H8BrNO2S2
SMILES:   Brc1ccc(cc1)-c1oc(cc1)\C=C/1\SC(=S)NC\1=O
InChI:   InChI=1/C14H8BrNO2S2/c15-9-3-1-8(2-4-9)11-6-5-10(18-11)7-12-13(17)16-14(19)20-12/h1-7H,(H,16,17,19)/b12-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.259 g/mol  logS: -7.58108  SlogP: 4.1979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00263658  Sterimol/B1: 2.3349  Sterimol/B2: 2.3977  Sterimol/B3: 3.80168
  Sterimol/B4: 6.57079  Sterimol/L: 16.4893 
 
 Surface and Volume Properties
  Accessible surface: 529.924  Positive charged surface: 184.021  Negative charged surface: 345.904  Volume: 277.5
  Hydrophobic surface: 349.525  Hydrophilic surface: 180.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.