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MMsINC code: MMs02147714

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

s1c(cc(C(OCC)=O)c1NC(=O)CN1CCCCC1)-c1ccccc1

InChI:

InChI=1/C20H24N2O3S/c1-2-25-20(24)16-13-17(15-9-5-3-6-10-15)26-19(16)21-18(23)14-22-11-7-4-8-12-22/h3,5-6,9-10,13H,2,4,7-8,11-12,14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7086 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -5.30814	SlogP: 4.0162	Reactive groups: 0

Topological Properties
Globularity: 0.0231662	Sterimol/B1: 2.5682	Sterimol/B2: 3.0001	Sterimol/B3: 3.38158
Sterimol/B4: 11.9804	Sterimol/L: 17.0897

Surface and Volume Properties
Accessible surface: 672.663	Positive charged surface: 451.45	Negative charged surface: 221.214	Volume: 359.375
Hydrophobic surface: 588.413	Hydrophilic surface: 84.25

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

MMs02147715
MAYBRIDGE-ZINC00955175