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ENAMINE-ZINC06584138

 MMsINC code: MMs01677605
Type: Neutral
Formula: C18H12N2O4S2
SMILES:   S1\C(=C/C=C/c2ccccc2[N+](=O)[O-])\C(=O)N(c2ccc(O)cc2)C1=S
InChI:   InChI=1/C18H12N2O4S2/c21-14-10-8-13(9-11-14)19-17(22)16(26-18(19)25)7-3-5-12-4-1-2-6-15(12)20(23)24/h1-11,21H/b5-3+,16-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.436 g/mol  logS: -6.99591  SlogP: 4.2624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192506  Sterimol/B1: 3.1357  Sterimol/B2: 3.40851  Sterimol/B3: 3.45543
  Sterimol/B4: 6.67525  Sterimol/L: 19.317 
 
 Surface and Volume Properties
  Accessible surface: 600.159  Positive charged surface: 235.941  Negative charged surface: 364.217  Volume: 326.625
  Hydrophobic surface: 340.634  Hydrophilic surface: 259.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.