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PUBCHEM-ZINC00337030

 MMsINC code: MMs02658089
Type: Neutral
Formula: C9H6BrClN2S
SMILES:   Brc1cc(Cl)c2nc3SCCn3c2c1
InChI:   InChI=1/C9H6BrClN2S/c10-5-3-6(11)8-7(4-5)13-1-2-14-9(13)12-8/h3-4H,1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.584 g/mol  logS: -5.29525  SlogP: 3.8243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232903  Sterimol/B1: 2.38063  Sterimol/B2: 2.38147  Sterimol/B3: 3.59657
  Sterimol/B4: 6.12538  Sterimol/L: 11.3545 
 
 Surface and Volume Properties
  Accessible surface: 413.896  Positive charged surface: 153.287  Negative charged surface: 260.61  Volume: 207.625
  Hydrophobic surface: 325.363  Hydrophilic surface: 88.533
 
 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.