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ASINEX-ZINC01768721

 MMsINC code: MMs00256587
Type: Neutral
Formula: C20H20N4O4S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)CCCOc2ccccc2)cc1
InChI:   InChI=1/C20H20N4O4S/c25-19(8-4-15-28-17-6-2-1-3-7-17)23-16-9-11-18(12-10-16)29(26,27)24-20-21-13-5-14-22-20/h1-3,5-7,9-14H,4,8,15H2,(H,23,25)(H,21,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.47 g/mol  logS: -4.68182  SlogP: 3.0751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018341  Sterimol/B1: 3.26194  Sterimol/B2: 3.95919  Sterimol/B3: 4.24293
  Sterimol/B4: 5.93984  Sterimol/L: 22.6264 
 
 Surface and Volume Properties
  Accessible surface: 693.027  Positive charged surface: 424.854  Negative charged surface: 268.173  Volume: 369
  Hydrophobic surface: 527.734  Hydrophilic surface: 165.293
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.