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PUBCHEM-ZINC00125956

 MMsINC code: MMs02634289
Type: Neutral
Formula: C11H7ClF3N3S
SMILES:   Clc1ccc(cc1N\C=C(\C(=S)N)/C#N)C(F)(F)F
InChI:   InChI=1/C11H7ClF3N3S/c12-8-2-1-7(11(13,14)15)3-9(8)18-5-6(4-16)10(17)19/h1-3,5,18H,(H2,17,19)/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.711 g/mol  logS: -4.96366  SlogP: 3.77578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00986119  Sterimol/B1: 2.63733  Sterimol/B2: 2.63879  Sterimol/B3: 5.12075
  Sterimol/B4: 5.41384  Sterimol/L: 13.1269 
 
 Surface and Volume Properties
  Accessible surface: 470.86  Positive charged surface: 132.306  Negative charged surface: 338.554  Volume: 235.75
  Hydrophobic surface: 176.822  Hydrophilic surface: 294.038
 
 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.