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PUBCHEM-ZINC00334532

 MMsINC code: MMs02657422
Type: Neutral
Formula: C9H4BrNS2
SMILES:   Brc1scc2c1c1ccsc1nc2
InChI:   InChI=1/C9H4BrNS2/c10-8-7-5(4-13-8)3-11-9-6(7)1-2-12-9/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.174 g/mol  logS: -5.32495  SlogP: 4.2735  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.23627e-07  Sterimol/B1: 2.18507  Sterimol/B2: 2.1854  Sterimol/B3: 4.6764
  Sterimol/B4: 4.92633  Sterimol/L: 10.9695 
 
 Surface and Volume Properties
  Accessible surface: 372.749  Positive charged surface: 105.494  Negative charged surface: 250.204  Volume: 191.25
  Hydrophobic surface: 348.231  Hydrophilic surface: 24.518
 
 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.