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ASINEX-ZINC04713422

 MMsINC code: MMs00362920
Type: Neutral
Formula: C20H16N2O4S2
SMILES:   S1\C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)\C(=O)N(CC=C)C1=S
InChI:   InChI=1/C20H16N2O4S2/c1-2-11-21-19(23)18(28-20(21)27)12-14-5-9-17(10-6-14)26-13-15-3-7-16(8-4-15)22(24)25/h2-10,12H,1,11,13H2/b18-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.49 g/mol  logS: -7.34269  SlogP: 4.8274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282817  Sterimol/B1: 2.60995  Sterimol/B2: 3.95172  Sterimol/B3: 4.38183
  Sterimol/B4: 6.34458  Sterimol/L: 22.23 
 
 Surface and Volume Properties
  Accessible surface: 666.058  Positive charged surface: 296.209  Negative charged surface: 369.849  Volume: 362.5
  Hydrophobic surface: 397.543  Hydrophilic surface: 268.515
 
 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.