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ASINEX-ZINC00823773

 MMsINC code: MMs00182044
Type: Neutral
Formula: C14H12BrNO4S
SMILES:   BrC(CS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChI:   InChI=1/C14H12BrNO4S/c15-14(11-4-2-1-3-5-11)10-21(19,20)13-8-6-12(7-9-13)16(17)18/h1-9,14H,10H2/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.223 g/mol  logS: -5.17723  SlogP: 3.6002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110024  Sterimol/B1: 2.96647  Sterimol/B2: 3.05958  Sterimol/B3: 5.74715
  Sterimol/B4: 5.85795  Sterimol/L: 15.4902 
 
 Surface and Volume Properties
  Accessible surface: 529.444  Positive charged surface: 194.254  Negative charged surface: 335.19  Volume: 279.75
  Hydrophobic surface: 335.707  Hydrophilic surface: 193.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.