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IFLAB-ZINC05155105

 MMsINC code: MMs02076866
Type: Neutral
Formula: C12H8F3N3O3S
SMILES:   S(Cc1ccc([N+](=O)[O-])cc1)C=1NC(=O)C=C(N=1)C(F)(F)F
InChI:   InChI=1/C12H8F3N3O3S/c13-12(14,15)9-5-10(19)17-11(16-9)22-6-7-1-3-8(4-2-7)18(20)21/h1-5H,6H2,(H,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.274 g/mol  logS: -5.65436  SlogP: 3.4463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662962  Sterimol/B1: 2.41987  Sterimol/B2: 3.99878  Sterimol/B3: 4.53568
  Sterimol/B4: 4.81477  Sterimol/L: 15.7387 
 
 Surface and Volume Properties
  Accessible surface: 510.356  Positive charged surface: 180.992  Negative charged surface: 329.363  Volume: 246.875
  Hydrophobic surface: 194.307  Hydrophilic surface: 316.049
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.