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PUBCHEM-ZINC03132810

 MMsINC code: MMs02999263
Type: Neutral
Formula: C14H10Br2S
SMILES:   BrCc1cc2c3cc(ccc3sc2cc1)CBr
InChI:   InChI=1/C14H10Br2S/c15-7-9-1-3-13-11(5-9)12-6-10(8-16)2-4-14(12)17-13/h1-6H,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.108 g/mol  logS: -6.86617  SlogP: 6.3771  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0286217  Sterimol/B1: 2.18271  Sterimol/B2: 3.85085  Sterimol/B3: 4.31738
  Sterimol/B4: 5.26021  Sterimol/L: 12.8967 
 
 Surface and Volume Properties
  Accessible surface: 502.402  Positive charged surface: 182.736  Negative charged surface: 308.538  Volume: 269.25
  Hydrophobic surface: 305.088  Hydrophilic surface: 197.314
 
 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.