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PUBCHEM-ZINC01028665

 MMsINC code: MMs02759975
Type: Neutral
Formula: C18H14N2O5S2
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])c(OC)cc2)\C(=O)N(c2ccc(OC)cc2)C1=S
InChI:   InChI=1/C18H14N2O5S2/c1-24-13-6-4-12(5-7-13)19-17(21)16(27-18(19)26)10-11-3-8-15(25-2)14(9-11)20(22)23/h3-10H,1-2H3/b16-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.451 g/mol  logS: -6.9528  SlogP: 4.0178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379492  Sterimol/B1: 2.30274  Sterimol/B2: 3.96337  Sterimol/B3: 4.99324
  Sterimol/B4: 5.36949  Sterimol/L: 20.6772 
 
 Surface and Volume Properties
  Accessible surface: 619.858  Positive charged surface: 330.351  Negative charged surface: 289.507  Volume: 339
  Hydrophobic surface: 409.723  Hydrophilic surface: 210.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.