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IBS-ZINC01773676

 MMsINC code: MMs01773948
Type: Neutral
Formula: C19H18ClN3O4S2
SMILES:   Clc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3sccn3)cc2)cc1
InChI:   InChI=1/C19H18ClN3O4S2/c20-14-3-7-16(8-4-14)27-12-1-2-18(24)22-15-5-9-17(10-6-15)29(25,26)23-19-21-11-13-28-19/h3-11,13H,1-2,12H2,(H,21,23)(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.955 g/mol  logS: -5.38288  SlogP: 4.395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216062  Sterimol/B1: 3.29707  Sterimol/B2: 3.75172  Sterimol/B3: 4.02495
  Sterimol/B4: 6.04238  Sterimol/L: 23.071 
 
 Surface and Volume Properties
  Accessible surface: 705.193  Positive charged surface: 371.65  Negative charged surface: 333.543  Volume: 378.75
  Hydrophobic surface: 544.608  Hydrophilic surface: 160.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.