MMsINC Database Search


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MMsINC code: MMs02971106

Type: Neutral
Formula: C₂₂H₂₂N₄O₂S

SMILES:

S=C1Nc2c(cc(N3CCOCC3)cc2)C(=O)N1CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H22N4O2S/c27-21-18-13-16(25-9-11-28-12-10-25)5-6-20(18)24-22(29)26(21)8-7-15-14-23-19-4-2-1-3-17(15)19/h1-6,13-14,23H,7-12H2,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.171 kcal/mol

Physical Properties
Molecular Weight: 406.51 g/mol	logS: -5.40503	SlogP: 3.39977	Reactive groups: 0

Topological Properties
Globularity: 0.0192731	Sterimol/B1: 2.47558	Sterimol/B2: 3.04845	Sterimol/B3: 3.31292
Sterimol/B4: 9.32547	Sterimol/L: 19.3297

Surface and Volume Properties
Accessible surface: 654.91	Positive charged surface: 418.154	Negative charged surface: 232.036	Volume: 376.375
Hydrophobic surface: 477.482	Hydrophilic surface: 177.428

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.