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NANOSIN-ZINC01009460

 MMsINC code: MMs02193370
Type: Ionized
Formula: C14H11BrNO4S-
SMILES:   Brc1ccc(NS(=O)(=O)c2cc(ccc2C)C(=O)[O-])cc1
InChI:   InChI=1/C14H12BrNO4S/c1-9-2-3-10(14(17)18)8-13(9)21(19,20)16-12-6-4-11(15)5-7-12/h2-8,16H,1H3,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.215 g/mol  logS: -4.52743  SlogP: 1.92182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.365486  Sterimol/B1: 2.41515  Sterimol/B2: 3.77081  Sterimol/B3: 5.37783
  Sterimol/B4: 8.21799  Sterimol/L: 11.6897 
 
 Surface and Volume Properties
  Accessible surface: 504.283  Positive charged surface: 186.591  Negative charged surface: 317.692  Volume: 282.125
  Hydrophobic surface: 342.019  Hydrophilic surface: 162.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02193369
NANOSIN-ZINC01009460