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CHEMSTAR-ZINC04092118

 MMsINC code: MMs01102232
Type: Neutral
Formula: C25H22N4O5S
SMILES:   S\1\C(=C/c2ccc(Oc3ncc([N+](=O)[O-])cc3)cc2)\C(=O)N(CCCOC)/C/
1=N/c1ccccc1
InChI:   InChI=1/C25H22N4O5S/c1-33-15-5-14-28-24(30)22(35-25(28)27-19-6-3-2-4-7-19)16-18-8-11-21(12-9-18)34-23-13-10-20(17-26-23)29(31)32/h2-4,6-13,16-17H,5,14-15H2,1H3/b22-16+,27-25-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.54 g/mol  logS: -6.87377  SlogP: 5.4226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457666  Sterimol/B1: 2.00129  Sterimol/B2: 3.18844  Sterimol/B3: 4.79448
  Sterimol/B4: 12.1292  Sterimol/L: 22.0491 
 
 Surface and Volume Properties
  Accessible surface: 806.395  Positive charged surface: 486.742  Negative charged surface: 319.653  Volume: 442
  Hydrophobic surface: 654.408  Hydrophilic surface: 151.987
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.