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IFLAB-ZINC05182079

 MMsINC code: MMs02077943
Type: Neutral
Formula: C16H12ClF2N3OS2
SMILES:   Clc1sc(cc1)C(=O)N1CCN(CC1)c1sc2c(n1)c(F)cc(F)c2
InChI:   InChI=1/C16H12ClF2N3OS2/c17-13-2-1-11(24-13)15(23)21-3-5-22(6-4-21)16-20-14-10(19)7-9(18)8-12(14)25-16/h1-2,7-8H,3-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.873 g/mol  logS: -6.02464  SlogP: 4.2518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050012  Sterimol/B1: 2.24396  Sterimol/B2: 4.64035  Sterimol/B3: 4.64172
  Sterimol/B4: 5.57965  Sterimol/L: 17.5261 
 
 Surface and Volume Properties
  Accessible surface: 580.904  Positive charged surface: 266.53  Negative charged surface: 314.375  Volume: 314.25
  Hydrophobic surface: 508.38  Hydrophilic surface: 72.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.