MMsINC Database Search


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MMsINC code: MMs01658815

Type: Neutral
Formula: C₂₂H₂₂N₄O₂S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)-c1nc2c(n1-c1ncccc1)cccc2

InChI:

InChI=1/C22H22N4O2S/c1-3-25(4-2)29(27,28)18-11-9-10-17(16-18)22-24-19-12-5-6-13-20(19)26(22)21-14-7-8-15-23-21/h5-16H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9919 kcal/mol

Physical Properties
Molecular Weight: 406.51 g/mol	logS: -5.82921	SlogP: 4.118	Reactive groups: 0

Topological Properties
Globularity: 0.0831736	Sterimol/B1: 2.13034	Sterimol/B2: 4.64201	Sterimol/B3: 5.89695
Sterimol/B4: 7.73636	Sterimol/L: 16.7666

Surface and Volume Properties
Accessible surface: 646.679	Positive charged surface: 379.917	Negative charged surface: 266.762	Volume: 381.75
Hydrophobic surface: 524.474	Hydrophilic surface: 122.205

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.