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NCID-ZINC01731678

 MMsINC code: MMs02354476
Type: Neutral
Formula: C9H8Br2O2S
SMILES:   BrCS(=O)(=O)/C(/Br)=C\c1ccccc1
InChI:   InChI=1/C9H8Br2O2S/c10-7-14(12,13)9(11)6-8-4-2-1-3-5-8/h1-6H,7H2/b9-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.035 g/mol  logS: -3.9895  SlogP: 3.256  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117405  Sterimol/B1: 2.80047  Sterimol/B2: 3.0456  Sterimol/B3: 3.76065
  Sterimol/B4: 5.45141  Sterimol/L: 11.8157 
 
 Surface and Volume Properties
  Accessible surface: 413.842  Positive charged surface: 141.536  Negative charged surface: 272.306  Volume: 219
  Hydrophobic surface: 294.325  Hydrophilic surface: 119.517
 
 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.