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IBS-ZINC01160100

 MMsINC code: MMs01761875
Type: Neutral
Formula: C18H12N2O5S2
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])ccc2)\C(=O)N(Cc2cc3OCOc3cc2)C1=S
InChI:   InChI=1/C18H12N2O5S2/c21-17-16(8-11-2-1-3-13(6-11)20(22)23)27-18(26)19(17)9-12-4-5-14-15(7-12)25-10-24-14/h1-8H,9-10H2/b16-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.435 g/mol  logS: -6.75118  SlogP: 3.9913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109153  Sterimol/B1: 2.56207  Sterimol/B2: 5.6374  Sterimol/B3: 5.7373
  Sterimol/B4: 6.57763  Sterimol/L: 14.8233 
 
 Surface and Volume Properties
  Accessible surface: 594.737  Positive charged surface: 272.936  Negative charged surface: 321.801  Volume: 331.625
  Hydrophobic surface: 336.011  Hydrophilic surface: 258.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.