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NANOSIN-ZINC04244503

 MMsINC code: MMs02204313
Type: Neutral
Formula: C19H14IN3O5S
SMILES:   Ic1ccc(NS(=O)(=O)c2cc(ccc2)C(=O)Nc2ccccc2[N+](=O)[O-])cc1
InChI:   InChI=1/C19H14IN3O5S/c20-14-8-10-15(11-9-14)22-29(27,28)16-5-3-4-13(12-16)19(24)21-17-6-1-2-7-18(17)23(25)26/h1-12,22H,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.307 g/mol  logS: -6.79846  SlogP: 4.2525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787512  Sterimol/B1: 3.56415  Sterimol/B2: 4.042  Sterimol/B3: 4.80059
  Sterimol/B4: 7.42998  Sterimol/L: 18.3016 
 
 Surface and Volume Properties
  Accessible surface: 649.161  Positive charged surface: 252.07  Negative charged surface: 397.091  Volume: 367.5
  Hydrophobic surface: 469.615  Hydrophilic surface: 179.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.