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NANOSIN-ZINC04256792

 MMsINC code: MMs02204961
Type: Neutral
Formula: C20H12FN3O3S
SMILES:   s1c2c(nc1-c1cc(NC(=O)c3ccccc3F)c([N+](=O)[O-])cc1)cccc2
InChI:   InChI=1/C20H12FN3O3S/c21-14-6-2-1-5-13(14)19(25)22-16-11-12(9-10-17(16)24(26)27)20-23-15-7-3-4-8-18(15)28-20/h1-11H,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.398 g/mol  logS: -7.81085  SlogP: 5.2629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00794962  Sterimol/B1: 2.097  Sterimol/B2: 3.26319  Sterimol/B3: 4.52536
  Sterimol/B4: 7.61124  Sterimol/L: 18.3267 
 
 Surface and Volume Properties
  Accessible surface: 607.48  Positive charged surface: 273.153  Negative charged surface: 334.327  Volume: 334.875
  Hydrophobic surface: 488.263  Hydrophilic surface: 119.217
 
 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.