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ENAMINE-ZINC04204977

 MMsINC code: MMs01533490
Type: Neutral
Formula: C9H8ClF3S
SMILES:   ClC(Sc1ccc(cc1)C)C(F)(F)F
InChI:   InChI=1/C9H8ClF3S/c1-6-2-4-7(5-3-6)14-8(10)9(11,12)13/h2-5,8H,1H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.676 g/mol  logS: -4.6092  SlogP: 5.05412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564088  Sterimol/B1: 2.97302  Sterimol/B2: 3.56059  Sterimol/B3: 3.75676
  Sterimol/B4: 3.78697  Sterimol/L: 12.4548 
 
 Surface and Volume Properties
  Accessible surface: 398.059  Positive charged surface: 144.96  Negative charged surface: 253.1  Volume: 188.75
  Hydrophobic surface: 219.439  Hydrophilic surface: 178.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.