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ENAMINE-ZINC03299182

 MMsINC code: MMs01357557
Type: Neutral
Formula: C21H14Cl3N3O3S2
SMILES:   Clc1ccc(Cl)cc1NS(=O)(=O)c1cc(ccc1Cl)C(=O)Nc1sc2c(CCC2)c1C#N
InChI:   InChI=1/C21H14Cl3N3O3S2/c22-12-5-7-15(23)17(9-12)27-32(29,30)19-8-11(4-6-16(19)24)20(28)26-21-14(10-25)13-2-1-3-18(13)31-21/h4-9,27H,1-3H2,(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.852 g/mol  logS: -8.10911  SlogP: 6.12172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587758  Sterimol/B1: 3.00525  Sterimol/B2: 3.72084  Sterimol/B3: 5.03531
  Sterimol/B4: 7.93357  Sterimol/L: 19.605 
 
 Surface and Volume Properties
  Accessible surface: 704.547  Positive charged surface: 286.645  Negative charged surface: 417.902  Volume: 414.375
  Hydrophobic surface: 543.301  Hydrophilic surface: 161.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.