MMsINC Database Search


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MMsINC code: MMs00744605

Type: Neutral
Formula: C₂₀H₂₄N₂O₂S

SMILES:

S(CCNC(=O)c1ccc(cc1)CN1CCOCC1)c1ccccc1

InChI:

InChI=1/C20H24N2O2S/c23-20(21-10-15-25-19-4-2-1-3-5-19)18-8-6-17(7-9-18)16-22-11-13-24-14-12-22/h1-9H,10-16H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.558 kcal/mol

Physical Properties
Molecular Weight: 356.49 g/mol	logS: -4.50968	SlogP: 3.3073	Reactive groups: 0

Topological Properties
Globularity: 0.0286032	Sterimol/B1: 2.43874	Sterimol/B2: 3.22977	Sterimol/B3: 4.12967
Sterimol/B4: 7.25871	Sterimol/L: 21.2913

Surface and Volume Properties
Accessible surface: 654.102	Positive charged surface: 435.417	Negative charged surface: 218.684	Volume: 351
Hydrophobic surface: 555.738	Hydrophilic surface: 98.364

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00744606
CHEMBRIDGE-ZINC02979474