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MAYBRIDGE-ZINC01040762

MMsINC code: MMs02153926

Type: Neutral
Formula: C16H9Cl2F3N2OS
SMILES:   Clc1cc(ccc1Cl)C1(O)n2c3c(nc2SC1)cc(cc3)C(F)(F)F
InChI:   InChI=1/C16H9Cl2F3N2OS/c17-10-3-1-8(5-11(10)18)15(24)7-25-14-22-12-6-9(16(19,20)21)2-4-13(12)23(14)15/h1-6,24H,7H2/t15-/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=93.9278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.227 g/mol  logS: -7.61702  SlogP: 5.784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15495  Sterimol/B1: 2.7145  Sterimol/B2: 5.43751  Sterimol/B3: 5.868
  Sterimol/B4: 6.12764  Sterimol/L: 13.3461 
 
 Surface and Volume Properties
  Accessible surface: 539.585  Positive charged surface: 163.45  Negative charged surface: 376.134  Volume: 303.625
  Hydrophobic surface: 322.55  Hydrophilic surface: 217.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.