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IBS-ZINC01773689

 MMsINC code: MMs01773950
Type: Neutral
Formula: C20H19ClN4O4S
SMILES:   Clc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1
InChI:   InChI=1/C20H19ClN4O4S/c21-15-4-8-17(9-5-15)29-14-1-3-19(26)24-16-6-10-18(11-7-16)30(27,28)25-20-22-12-2-13-23-20/h2,4-13H,1,3,14H2,(H,24,26)(H,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.915 g/mol  logS: -5.41611  SlogP: 3.7285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210985  Sterimol/B1: 2.52286  Sterimol/B2: 3.04642  Sterimol/B3: 4.10021
  Sterimol/B4: 7.72778  Sterimol/L: 23.6099 
 
 Surface and Volume Properties
  Accessible surface: 716.301  Positive charged surface: 403.67  Negative charged surface: 312.631  Volume: 384.125
  Hydrophobic surface: 554.573  Hydrophilic surface: 161.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.