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ENAMINE-ZINC03219959

 MMsINC code: MMs01312783
Type: Neutral
Formula: C18H14N4O8S
SMILES:   S(=O)(=O)(NCc1occc1)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=
O)[O-])cc1
InChI:   InChI=1/C18H14N4O8S/c23-18(16-8-5-13(21(24)25)10-17(16)22(26)27)20-12-3-6-15(7-4-12)31(28,29)19-11-14-2-1-9-30-14/h1-10,19H,11H2,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.396 g/mol  logS: -6.29278  SlogP: 3.0932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370855  Sterimol/B1: 2.34765  Sterimol/B2: 3.35033  Sterimol/B3: 3.99474
  Sterimol/B4: 7.23868  Sterimol/L: 21.4535 
 
 Surface and Volume Properties
  Accessible surface: 669.751  Positive charged surface: 265.6  Negative charged surface: 404.15  Volume: 355.625
  Hydrophobic surface: 390.641  Hydrophilic surface: 279.11
 
 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.