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APOLLO-ZINC02577793

 MMsINC code: MMs00055283
Type: Neutral
Formula: C15H11Cl3N2O3S
SMILES:   ClC(C(=O)Nc1cc(sc1C(=O)N)-c1ccc(OC)cc1)=C(Cl)Cl
InChI:   InChI=1/C15H11Cl3N2O3S/c1-23-8-4-2-7(3-5-8)10-6-9(12(24-10)14(19)21)20-15(22)11(16)13(17)18/h2-6H,1H3,(H2,19,21)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.689 g/mol  logS: -7.08004  SlogP: 4.5644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00357973  Sterimol/B1: 2.34497  Sterimol/B2: 2.40238  Sterimol/B3: 5.74271
  Sterimol/B4: 7.12184  Sterimol/L: 16.5332 
 
 Surface and Volume Properties
  Accessible surface: 601.608  Positive charged surface: 254.728  Negative charged surface: 346.881  Volume: 317.875
  Hydrophobic surface: 464.17  Hydrophilic surface: 137.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.