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IBS-ZINC04812771

 MMsINC code: MMs01896316
Type: Neutral
Formula: C15H12ClF3N4S2
SMILES:   Clc1ccc(NC(=S)NNC(=S)Nc2cc(ccc2)C(F)(F)F)cc1
InChI:   InChI=1/C15H12ClF3N4S2/c16-10-4-6-11(7-5-10)20-13(24)22-23-14(25)21-12-3-1-2-9(8-12)15(17,18)19/h1-8H,(H2,20,22,24)(H2,21,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.868 g/mol  logS: -7.23874  SlogP: 4.8583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393869  Sterimol/B1: 2.881  Sterimol/B2: 3.0722  Sterimol/B3: 4.23581
  Sterimol/B4: 6.07051  Sterimol/L: 19.6446 
 
 Surface and Volume Properties
  Accessible surface: 613.639  Positive charged surface: 210.58  Negative charged surface: 403.059  Volume: 317
  Hydrophobic surface: 335.732  Hydrophilic surface: 277.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.