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ASINEX-ZINC00848283

 MMsINC code: MMs00191120
Type: Neutral
Formula: C18H12F3N3O3S
SMILES:   s1c(cnc1NC(=O)c1ccc([N+](=O)[O-])cc1)Cc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C18H12F3N3O3S/c19-18(20,21)13-3-1-2-11(8-13)9-15-10-22-17(28-15)23-16(25)12-4-6-14(7-5-12)24(26)27/h1-8,10H,9H2,(H,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.372 g/mol  logS: -6.62887  SlogP: 5.22467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612137  Sterimol/B1: 2.54817  Sterimol/B2: 2.69083  Sterimol/B3: 5.46904
  Sterimol/B4: 5.8731  Sterimol/L: 19.517 
 
 Surface and Volume Properties
  Accessible surface: 616.231  Positive charged surface: 245.881  Negative charged surface: 370.35  Volume: 326.625
  Hydrophobic surface: 369.47  Hydrophilic surface: 246.761
 
 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.