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IBS-ZINC02219151

 MMsINC code: MMs01806606
Type: Neutral
Formula: C24H22N4O4S
SMILES:   S(=O)(=O)(N(CC)c1ccccc1)c1ccc(NC(=O)c2n[nH]c(c2)-c2ccccc2O)c
c1
InChI:   InChI=1/C24H22N4O4S/c1-2-28(18-8-4-3-5-9-18)33(31,32)19-14-12-17(13-15-19)25-24(30)22-16-21(26-27-22)20-10-6-7-11-23(20)29/h3-16,29H,2H2,1H3,(H,25,30)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.53 g/mol  logS: -6.04169  SlogP: 4.2498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333539  Sterimol/B1: 2.20836  Sterimol/B2: 2.56219  Sterimol/B3: 5.66102
  Sterimol/B4: 7.87999  Sterimol/L: 21.5946 
 
 Surface and Volume Properties
  Accessible surface: 719.594  Positive charged surface: 388.173  Negative charged surface: 331.42  Volume: 415
  Hydrophobic surface: 508.509  Hydrophilic surface: 211.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules: no related molecules available.