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CHEMBRIDGE-ZINC02885636

 MMsINC code: MMs00735724
Type: Neutral
Formula: C10H10BrNOS
SMILES:   Brc1ccccc1OCCCSC#N
InChI:   InChI=1/C10H10BrNOS/c11-9-4-1-2-5-10(9)13-6-3-7-14-8-12/h1-2,4-5H,3,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.166 g/mol  logS: -4.15263  SlogP: 3.43228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174975  Sterimol/B1: 2.37399  Sterimol/B2: 2.37634  Sterimol/B3: 2.55972
  Sterimol/B4: 6.80539  Sterimol/L: 15.2864 
 
 Surface and Volume Properties
  Accessible surface: 461.499  Positive charged surface: 210.445  Negative charged surface: 251.054  Volume: 218.625
  Hydrophobic surface: 335.231  Hydrophilic surface: 126.268
 
 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.