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IBS-ZINC01744028

 MMsINC code: MMs01772241
Type: Neutral
Formula: C26H25ClN4O2S
SMILES:   Clc1ccccc1Cn1c2c(nc1SCC(=O)N\N=C\c1ccc(OCCC)cc1)cccc2
InChI:   InChI=1/C26H25ClN4O2S/c1-2-15-33-21-13-11-19(12-14-21)16-28-30-25(32)18-34-26-29-23-9-5-6-10-24(23)31(26)17-20-7-3-4-8-22(20)27/h3-14,16H,2,15,17-18H2,1H3,(H,30,32)/b28-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.031 g/mol  logS: -8.58299  SlogP: 6.0356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191822  Sterimol/B1: 2.93283  Sterimol/B2: 4.09197  Sterimol/B3: 4.68484
  Sterimol/B4: 7.84141  Sterimol/L: 24.254 
 
 Surface and Volume Properties
  Accessible surface: 825.161  Positive charged surface: 492.287  Negative charged surface: 332.874  Volume: 459.875
  Hydrophobic surface: 662.346  Hydrophilic surface: 162.815
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.