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ASINEX-ZINC00803461

 MMsINC code: MMs00171408
Type: Neutral
Formula: C16H14Cl2N2O2S
SMILES:   Clc1ccc(Cl)cc1C(=O)Nc1sc2c(CCCC2)c1C(=O)N
InChI:   InChI=1/C16H14Cl2N2O2S/c17-8-5-6-11(18)10(7-8)15(22)20-16-13(14(19)21)9-3-1-2-4-12(9)23-16/h5-7H,1-4H2,(H2,19,21)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.272 g/mol  logS: -6.12939  SlogP: 4.28484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253413  Sterimol/B1: 3.04786  Sterimol/B2: 3.08862  Sterimol/B3: 5.26096
  Sterimol/B4: 5.28392  Sterimol/L: 16.1488 
 
 Surface and Volume Properties
  Accessible surface: 567.707  Positive charged surface: 287.938  Negative charged surface: 279.769  Volume: 307
  Hydrophobic surface: 453.383  Hydrophilic surface: 114.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.