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IBS-ZINC02406093

 MMsINC code: MMs01853613
Type: Neutral
Formula: C21H17ClN4O3S
SMILES:   Clc1ccc(SCc2nc(ncc2C(OCC)=O)Nc2oc3c(n2)cccc3)cc1
InChI:   InChI=1/C21H17ClN4O3S/c1-2-28-19(27)15-11-23-20(26-21-25-16-5-3-4-6-18(16)29-21)24-17(15)12-30-14-9-7-13(22)8-10-14/h3-11H,2,12H2,1H3,(H,23,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.911 g/mol  logS: -8.127  SlogP: 5.7502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029701  Sterimol/B1: 2.2033  Sterimol/B2: 3.55383  Sterimol/B3: 4.13665
  Sterimol/B4: 10.5031  Sterimol/L: 21.6328 
 
 Surface and Volume Properties
  Accessible surface: 724.936  Positive charged surface: 423.818  Negative charged surface: 301.118  Volume: 387
  Hydrophobic surface: 553.784  Hydrophilic surface: 171.152
 
 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.