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PUBCHEM-ZINC00329998

 MMsINC code: MMs02656336
Type: Neutral
Formula: C9H5BrCl2S
SMILES:   BrCc1sc2c(c1Cl)c(Cl)ccc2
InChI:   InChI=1/C9H5BrCl2S/c10-4-7-9(12)8-5(11)2-1-3-6(8)13-7/h1-3H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.015 g/mol  logS: -5.5739  SlogP: 5.3694  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0315968  Sterimol/B1: 2.31551  Sterimol/B2: 3.41931  Sterimol/B3: 3.80158
  Sterimol/B4: 5.63473  Sterimol/L: 11.6961 
 
 Surface and Volume Properties
  Accessible surface: 401.111  Positive charged surface: 116.098  Negative charged surface: 279.478  Volume: 204.75
  Hydrophobic surface: 305.806  Hydrophilic surface: 95.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.