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ASINEX-ZINC00826456

 MMsINC code: MMs00183192
Type: Neutral
Formula: C22H17N3O3S
SMILES:   s1c2c(nc1-c1ccc(NC(=O)c3cc(C)c([N+](=O)[O-])cc3)cc1)cc(cc2)C
InChI:   InChI=1/C22H17N3O3S/c1-13-3-10-20-18(11-13)24-22(29-20)15-4-7-17(8-5-15)23-21(26)16-6-9-19(25(27)28)14(2)12-16/h3-12H,1-2H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.462 g/mol  logS: -8.15026  SlogP: 5.74064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00829478  Sterimol/B1: 2.44087  Sterimol/B2: 2.99871  Sterimol/B3: 3.26759
  Sterimol/B4: 5.38821  Sterimol/L: 22.7069 
 
 Surface and Volume Properties
  Accessible surface: 665.399  Positive charged surface: 322.943  Negative charged surface: 342.456  Volume: 365.375
  Hydrophobic surface: 530.375  Hydrophilic surface: 135.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.