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KEYORGANICS-ZINC01400354

 MMsINC code: MMs02106060
Type: Neutral
Formula: C12H8BrNO2S
SMILES:   Brc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C12H8BrNO2S/c13-9-1-5-11(6-2-9)17-12-7-3-10(4-8-12)14(15)16/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.171 g/mol  logS: -6.11076  SlogP: 4.5085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989142  Sterimol/B1: 3.36502  Sterimol/B2: 3.50512  Sterimol/B3: 3.79117
  Sterimol/B4: 5.44777  Sterimol/L: 14.8109 
 
 Surface and Volume Properties
  Accessible surface: 466.357  Positive charged surface: 151.074  Negative charged surface: 315.283  Volume: 234.625
  Hydrophobic surface: 348.908  Hydrophilic surface: 117.449
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.