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ENAMINE-ZINC03212576

 MMsINC code: MMs01308152
Type: Neutral
Formula: C23H18N6O4S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(Nc2nc3c(nc2NS(=O)(=O)c2ccccc2)cccc3)c
c1
InChI:   InChI=1/C23H18N6O4S3/c30-35(31,17-6-2-1-3-7-17)28-22-21(26-19-8-4-5-9-20(19)27-22)25-16-10-12-18(13-11-16)36(32,33)29-23-24-14-15-34-23/h1-15H,(H,24,29)(H,25,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.633 g/mol  logS: -5.72197  SlogP: 4.4315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175502  Sterimol/B1: 3.5016  Sterimol/B2: 3.60952  Sterimol/B3: 7.05223
  Sterimol/B4: 9.0059  Sterimol/L: 16.3807 
 
 Surface and Volume Properties
  Accessible surface: 745.558  Positive charged surface: 374.24  Negative charged surface: 371.318  Volume: 441.625
  Hydrophobic surface: 510.985  Hydrophilic surface: 234.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.