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ENAMINE-ZINC03328305

 MMsINC code: MMs01374918
Type: Neutral
Formula: C24H19ClN4O3S
SMILES:   Clc1cc(S(=O)(=O)c2c3nc4c(nc3n(c2N)-c2cc(ccc2)C)cccc4)ccc1OC
InChI:   InChI=1/C24H19ClN4O3S/c1-14-6-5-7-15(12-14)29-23(26)22(21-24(29)28-19-9-4-3-8-18(19)27-21)33(30,31)16-10-11-20(32-2)17(25)13-16/h3-13H,26H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.96 g/mol  logS: -7.62555  SlogP: 4.95912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198668  Sterimol/B1: 2.06498  Sterimol/B2: 4.28819  Sterimol/B3: 7.89759
  Sterimol/B4: 10.1243  Sterimol/L: 16.2359 
 
 Surface and Volume Properties
  Accessible surface: 727.448  Positive charged surface: 390.746  Negative charged surface: 336.702  Volume: 417.25
  Hydrophobic surface: 608.578  Hydrophilic surface: 118.87
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.