MMsINC Database Search


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MMsINC code: MMs00278297

Type: Neutral
Formula: C₂₀H₂₄N₄O₄S

SMILES:

s1cccc1C(=O)N1CCN(CC1)CCNC(=O)C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C20H24N4O4S/c1-28-16-6-4-15(5-7-16)22-19(26)18(25)21-8-9-23-10-12-24(13-11-23)20(27)17-3-2-14-29-17/h2-7,14H,8-13H2,1H3,(H,21,25)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.892 kcal/mol

Physical Properties
Molecular Weight: 416.502 g/mol	logS: -3.4978	SlogP: 1.2694	Reactive groups: 0

Topological Properties
Globularity: 0.0310394	Sterimol/B1: 3.77564	Sterimol/B2: 4.09147	Sterimol/B3: 5.22955
Sterimol/B4: 5.23524	Sterimol/L: 23.1976

Surface and Volume Properties
Accessible surface: 710.38	Positive charged surface: 469.301	Negative charged surface: 241.078	Volume: 382.125
Hydrophobic surface: 567.382	Hydrophilic surface: 142.998

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00278298
ASINEX-ZINC02810823