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ASINEX-ZINC00648768

 MMsINC code: MMs00145303
Type: Neutral
Formula: C26H24ClN5O2S
SMILES:   Clc1ccc(-n2c(nnc2SCC(=O)Nc2ccc(cc2)C(=O)C)CNc2ccc(cc2)C)cc1
InChI:   InChI=1/C26H24ClN5O2S/c1-17-3-9-21(10-4-17)28-15-24-30-31-26(32(24)23-13-7-20(27)8-14-23)35-16-25(34)29-22-11-5-19(6-12-22)18(2)33/h3-14,28H,15-16H2,1-2H3,(H,29,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.03 g/mol  logS: -8.23748  SlogP: 6.04102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283573  Sterimol/B1: 3.45236  Sterimol/B2: 3.94827  Sterimol/B3: 4.17279
  Sterimol/B4: 8.39965  Sterimol/L: 25.2487 
 
 Surface and Volume Properties
  Accessible surface: 836.014  Positive charged surface: 438.08  Negative charged surface: 397.933  Volume: 467.125
  Hydrophobic surface: 666.701  Hydrophilic surface: 169.313
 
 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.