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IBS-ZINC02408055

 MMsINC code: MMs01854249
Type: Neutral
Formula: C23H21ClN4O2S
SMILES:   Clc1ccc(cc1)CNc1nc2c(nc1NS(=O)(=O)c1cc(C)c(cc1)C)cccc2
InChI:   InChI=1/C23H21ClN4O2S/c1-15-7-12-19(13-16(15)2)31(29,30)28-23-22(25-14-17-8-10-18(24)11-9-17)26-20-5-3-4-6-21(20)27-23/h3-13H,14H2,1-2H3,(H,25,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.966 g/mol  logS: -6.21493  SlogP: 5.57934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972389  Sterimol/B1: 2.25381  Sterimol/B2: 3.11945  Sterimol/B3: 6.70216
  Sterimol/B4: 9.80785  Sterimol/L: 17.9925 
 
 Surface and Volume Properties
  Accessible surface: 706.104  Positive charged surface: 354.919  Negative charged surface: 351.186  Volume: 404.625
  Hydrophobic surface: 584.279  Hydrophilic surface: 121.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.