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ENAMINE-ZINC07141335

 MMsINC code: MMs01723000
Type: Neutral
Formula: C19H16N2O4S2
SMILES:   S(c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1ccccc1
InChI:   InChI=1/C19H16N2O4S2/c1-14-11-12-15(21(22)23)13-19(14)27(24,25)20-17-9-5-6-10-18(17)26-16-7-3-2-4-8-16/h2-13,20H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.479 g/mol  logS: -6.84268  SlogP: 4.85522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830605  Sterimol/B1: 2.20532  Sterimol/B2: 3.31635  Sterimol/B3: 4.90855
  Sterimol/B4: 7.67095  Sterimol/L: 17.3259 
 
 Surface and Volume Properties
  Accessible surface: 609.614  Positive charged surface: 259.31  Negative charged surface: 350.305  Volume: 345.625
  Hydrophobic surface: 435.14  Hydrophilic surface: 174.474
 
 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.