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CHEMDIV-ZINC03632444

 MMsINC code: MMs00912251
Type: Neutral
Formula: C23H22N6O3S2
SMILES:   s1ccnc1NC(=O)CSc1nnc(n1-c1cc(ccc1)C)CNC(=O)COc1ccccc1
InChI:   InChI=1/C23H22N6O3S2/c1-16-6-5-7-17(12-16)29-19(13-25-20(30)14-32-18-8-3-2-4-9-18)27-28-23(29)34-15-21(31)26-22-24-10-11-33-22/h2-12H,13-15H2,1H3,(H,25,30)(H,24,26,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.6 g/mol  logS: -7.08878  SlogP: 3.72462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828728  Sterimol/B1: 2.06273  Sterimol/B2: 3.27036  Sterimol/B3: 7.36685
  Sterimol/B4: 7.61436  Sterimol/L: 24.3341 
 
 Surface and Volume Properties
  Accessible surface: 817.214  Positive charged surface: 471.501  Negative charged surface: 345.713  Volume: 443.5
  Hydrophobic surface: 611.463  Hydrophilic surface: 205.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.