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ENAMINE-ZINC01514795

 MMsINC code: MMs01242437
Type: Neutral
Formula: C9H5F2N3S2
SMILES:   S1c2c(-n3c1nnc3SC(F)F)cccc2
InChI:   InChI=1/C9H5F2N3S2/c10-7(11)16-9-13-12-8-14(9)5-3-1-2-4-6(5)15-8/h1-4,7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.288 g/mol  logS: -4.61405  SlogP: 3.4665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149073  Sterimol/B1: 2.55258  Sterimol/B2: 2.63682  Sterimol/B3: 2.63931
  Sterimol/B4: 6.55399  Sterimol/L: 12.0438 
 
 Surface and Volume Properties
  Accessible surface: 398.234  Positive charged surface: 137.448  Negative charged surface: 260.787  Volume: 196.75
  Hydrophobic surface: 229.1  Hydrophilic surface: 169.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.