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ENAMINE-ZINC00256294

 MMsINC code: MMs01227737
Type: Neutral
Formula: C9H6BrNO2S
SMILES:   Brc1sc(cc1)\C=C(\C#N)/C(OC)=O
InChI:   InChI=1/C9H6BrNO2S/c1-13-9(12)6(5-11)4-7-2-3-8(10)14-7/h2-4H,1H3/b6-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.122 g/mol  logS: -3.86771  SlogP: 2.59058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00738894  Sterimol/B1: 2.37484  Sterimol/B2: 2.37527  Sterimol/B3: 3.85233
  Sterimol/B4: 4.49992  Sterimol/L: 14.1112 
 
 Surface and Volume Properties
  Accessible surface: 420.08  Positive charged surface: 181.349  Negative charged surface: 238.731  Volume: 201.5
  Hydrophobic surface: 322.793  Hydrophilic surface: 97.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.