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ASINEX-ZINC02285128

 MMsINC code: MMs00267565
Type: Neutral
Formula: C17H13Cl2N3O2S
SMILES:   Clc1cc(Cl)ccc1C(=O)Nc1sc(nn1)-c1ccc(OCC)cc1
InChI:   InChI=1/C17H13Cl2N3O2S/c1-2-24-12-6-3-10(4-7-12)16-21-22-17(25-16)20-15(23)13-8-5-11(18)9-14(13)19/h3-9H,2H2,1H3,(H,20,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.282 g/mol  logS: -7.82491  SlogP: 5.1629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00253926  Sterimol/B1: 2.37502  Sterimol/B2: 2.37553  Sterimol/B3: 3.65064
  Sterimol/B4: 5.33964  Sterimol/L: 22.2874 
 
 Surface and Volume Properties
  Accessible surface: 624.47  Positive charged surface: 276.431  Negative charged surface: 348.039  Volume: 331.875
  Hydrophobic surface: 510.955  Hydrophilic surface: 113.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.