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IBS-ZINC02368660

 MMsINC code: MMs01845357
Type: Neutral
Formula: C16H12N4O5S2
SMILES:   s1ccnc1NC(=O)c1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1
InChI:   InChI=1/C16H12N4O5S2/c21-15(18-16-17-8-9-26-16)11-2-1-3-12(10-11)19-27(24,25)14-6-4-13(5-7-14)20(22)23/h1-10,19H,(H,17,18,21)

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Potential Energy
Epot(MMFF94)=79.4923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.427 g/mol  logS: -5.27831  SlogP: 3.1044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129656  Sterimol/B1: 2.23211  Sterimol/B2: 2.46937  Sterimol/B3: 5.45392
  Sterimol/B4: 8.96669  Sterimol/L: 15.2658 
 
 Surface and Volume Properties
  Accessible surface: 597.343  Positive charged surface: 267.706  Negative charged surface: 329.637  Volume: 320.625
  Hydrophobic surface: 366.625  Hydrophilic surface: 230.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.