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CHEMBRIDGE-ZINC02885529

 MMsINC code: MMs00735629
Type: Neutral
Formula: C11H12BrNOS
SMILES:   Brc1ccccc1OCCCCSC#N
InChI:   InChI=1/C11H12BrNOS/c12-10-5-1-2-6-11(10)14-7-3-4-8-15-9-13/h1-2,5-6H,3-4,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.193 g/mol  logS: -4.3544  SlogP: 3.82238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168644  Sterimol/B1: 2.37397  Sterimol/B2: 2.37641  Sterimol/B3: 2.54253
  Sterimol/B4: 6.73283  Sterimol/L: 16.917 
 
 Surface and Volume Properties
  Accessible surface: 493.509  Positive charged surface: 238.505  Negative charged surface: 255.004  Volume: 237.375
  Hydrophobic surface: 365.735  Hydrophilic surface: 127.774
 
 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.