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IBS-ZINC01783225

 MMsINC code: MMs01774652
Type: Neutral
Formula: C25H23ClN4O3S
SMILES:   Clc1ccccc1Cn1c2c(nc1SCC(=O)N\N=C\c1cccc(OCC)c1O)cccc2
InChI:   InChI=1/C25H23ClN4O3S/c1-2-33-22-13-7-9-17(24(22)32)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/h3-14,32H,2,15-16H2,1H3,(H,29,31)/b27-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.003 g/mol  logS: -8.01927  SlogP: 5.3511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261105  Sterimol/B1: 2.67034  Sterimol/B2: 3.31674  Sterimol/B3: 5.04284
  Sterimol/B4: 8.56308  Sterimol/L: 21.7545 
 
 Surface and Volume Properties
  Accessible surface: 801.801  Positive charged surface: 484.827  Negative charged surface: 316.974  Volume: 449.25
  Hydrophobic surface: 613.047  Hydrophilic surface: 188.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.