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CHEMBLOCK-ZINC01079421

 MMsINC code: MMs00514803
Type: Neutral
Formula: C21H17ClN2O3S
SMILES:   Clc1ccc(OC(=O)c2sc3nc(cc(c3c2-n2cccc2)COC)C)cc1
InChI:   InChI=1/C21H17ClN2O3S/c1-13-11-14(12-26-2)17-18(24-9-3-4-10-24)19(28-20(17)23-13)21(25)27-16-7-5-15(22)6-8-16/h3-11H,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.897 g/mol  logS: -5.98362  SlogP: 5.68082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532012  Sterimol/B1: 2.38508  Sterimol/B2: 3.4451  Sterimol/B3: 3.76441
  Sterimol/B4: 9.15737  Sterimol/L: 18.1073 
 
 Surface and Volume Properties
  Accessible surface: 655.102  Positive charged surface: 352.846  Negative charged surface: 297.904  Volume: 364.75
  Hydrophobic surface: 596.657  Hydrophilic surface: 58.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.