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MAYBRIDGE-ZINC00119955

 MMsINC code: MMs02135090
Type: Neutral
Formula: C9H6F3N3S
SMILES:   S=C1NC(=NN1)c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C9H6F3N3S/c10-9(11,12)6-3-1-5(2-4-6)7-13-8(16)15-14-7/h1-4H,(H2,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.228 g/mol  logS: -4.22501  SlogP: 2.1562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130498  Sterimol/B1: 2.33125  Sterimol/B2: 2.44924  Sterimol/B3: 2.81685
  Sterimol/B4: 4.95862  Sterimol/L: 13.6644 
 
 Surface and Volume Properties
  Accessible surface: 400.833  Positive charged surface: 133.816  Negative charged surface: 267.016  Volume: 188.25
  Hydrophobic surface: 128.699  Hydrophilic surface: 272.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.