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ASINEX-ZINC02400658

 MMsINC code: MMs00270880
Type: Neutral
Formula: C19H14ClN3O2S
SMILES:   Clc1ccc(cc1)C(=O)Nc1nc2CC(CC(=O)c2cn1)c1sccc1
InChI:   InChI=1/C19H14ClN3O2S/c20-13-5-3-11(4-6-13)18(25)23-19-21-10-14-15(22-19)8-12(9-16(14)24)17-2-1-7-26-17/h1-7,10,12H,8-9H2,(H,21,22,23,25)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.859 g/mol  logS: -5.62798  SlogP: 4.35647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019588  Sterimol/B1: 2.79291  Sterimol/B2: 2.98984  Sterimol/B3: 4.25683
  Sterimol/B4: 7.15884  Sterimol/L: 19.899 
 
 Surface and Volume Properties
  Accessible surface: 616.071  Positive charged surface: 307.512  Negative charged surface: 308.559  Volume: 329.875
  Hydrophobic surface: 500.661  Hydrophilic surface: 115.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.