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MMsINC code: MMs01053861

Type: Neutral
Formula: C₂₂H₂₆N₄O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)CN1CCC(CC1)C)c1ccc(-n2nccc2)cc1

InChI:

InChI=1/C22H26N4O2S/c1-18-11-15-25(16-12-18)17-19-3-5-20(6-4-19)24-29(27,28)22-9-7-21(8-10-22)26-14-2-13-23-26/h2-10,13-14,18,24H,11-12,15-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5607 kcal/mol

Physical Properties
Molecular Weight: 410.542 g/mol	logS: -4.34145	SlogP: 4.1714	Reactive groups: 0

Topological Properties
Globularity: 0.0517224	Sterimol/B1: 3.67866	Sterimol/B2: 3.90893	Sterimol/B3: 5.73465
Sterimol/B4: 6.29767	Sterimol/L: 19.9482

Surface and Volume Properties
Accessible surface: 688.576	Positive charged surface: 442.7	Negative charged surface: 245.876	Volume: 393.25
Hydrophobic surface: 545.759	Hydrophilic surface: 142.817

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01053862
CHEMDIV-ZINC06887446