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NCID-ZINC01568493

 MMsINC code: MMs02229348
Type: Neutral
Formula: C14H15ClF3NS2
SMILES:   Clc1ccc(cc1NC(SC1CCCCC1)=S)C(F)(F)F
InChI:   InChI=1/C14H15ClF3NS2/c15-11-7-6-9(14(16,17)18)8-12(11)19-13(20)21-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.86 g/mol  logS: -7.13175  SlogP: 6.433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748151  Sterimol/B1: 3.47338  Sterimol/B2: 4.20427  Sterimol/B3: 4.49444
  Sterimol/B4: 5.64675  Sterimol/L: 14.6637 
 
 Surface and Volume Properties
  Accessible surface: 530.307  Positive charged surface: 234.227  Negative charged surface: 296.08  Volume: 288.125
  Hydrophobic surface: 352.844  Hydrophilic surface: 177.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.