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IBS-ZINC02239376

 MMsINC code: MMs01812786
Type: Neutral
Formula: C26H23ClN4O4S
SMILES:   Clc1ccccc1Cn1c2c(nc1SCC(=O)N\N=C\c1cc(OC)c(OC(=O)C)cc1)cccc2
InChI:   InChI=1/C26H23ClN4O4S/c1-17(32)35-23-12-11-18(13-24(23)34-2)14-28-30-25(33)16-36-26-29-21-9-5-6-10-22(21)31(26)15-19-7-3-4-8-20(19)27/h3-14H,15-16H2,1-2H3,(H,30,33)/b28-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.013 g/mol  logS: -8.40753  SlogP: 5.1807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026132  Sterimol/B1: 2.46883  Sterimol/B2: 4.12468  Sterimol/B3: 5.32005
  Sterimol/B4: 7.95984  Sterimol/L: 23.3701 
 
 Surface and Volume Properties
  Accessible surface: 830.361  Positive charged surface: 494.163  Negative charged surface: 336.198  Volume: 469
  Hydrophobic surface: 655.073  Hydrophilic surface: 175.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.