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IBS-ZINC01830234

 MMsINC code: MMs01777983
Type: Neutral
Formula: C25H23ClN4O3S
SMILES:   Clc1ccccc1Cn1c2c(nc1SCC(=O)N\N=C\c1cccc(OC)c1OC)cccc2
InChI:   InChI=1/C25H23ClN4O3S/c1-32-22-13-7-9-17(24(22)33-2)14-27-29-23(31)16-34-25-28-20-11-5-6-12-21(20)30(25)15-18-8-3-4-10-19(18)26/h3-14H,15-16H2,1-2H3,(H,29,31)/b27-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.003 g/mol  logS: -8.10439  SlogP: 5.264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333729  Sterimol/B1: 3.35813  Sterimol/B2: 4.08255  Sterimol/B3: 4.4384
  Sterimol/B4: 7.93964  Sterimol/L: 20.8492 
 
 Surface and Volume Properties
  Accessible surface: 779.076  Positive charged surface: 497.535  Negative charged surface: 281.541  Volume: 451
  Hydrophobic surface: 651.21  Hydrophilic surface: 127.866
 
 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: 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.