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PUBCHEM-ZINC05060235

 MMsINC code: MMs03194917
Type: Neutral
Formula: C13H10BrClN2O4S
SMILES:   Brc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])c(cc2)C)cc1Cl
InChI:   InChI=1/C13H10BrClN2O4S/c1-8-2-4-10(7-13(8)17(18)19)22(20,21)16-9-3-5-11(14)12(15)6-9/h2-7,16H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.656 g/mol  logS: -5.8221  SlogP: 4.11992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205887  Sterimol/B1: 3.50001  Sterimol/B2: 4.10506  Sterimol/B3: 4.30787
  Sterimol/B4: 7.07997  Sterimol/L: 13.6192 
 
 Surface and Volume Properties
  Accessible surface: 534.457  Positive charged surface: 173.11  Negative charged surface: 361.347  Volume: 288.25
  Hydrophobic surface: 381.401  Hydrophilic surface: 153.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.