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MMsINC code: MMs02568764

Type: Neutral
Formula: C₂₁H₂₄N₂O₃S

SMILES:

s1c(cc(C(OCC)=O)c1NC(=O)CN(CC=C)CC=C)-c1ccccc1

InChI:

InChI=1/C21H24N2O3S/c1-4-12-23(13-5-2)15-19(24)22-20-17(21(25)26-6-3)14-18(27-20)16-10-8-7-9-11-16/h4-5,7-11,14H,1-2,6,12-13,15H2,3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1417 kcal/mol

Physical Properties
Molecular Weight: 384.5 g/mol	logS: -5.54645	SlogP: 4.2043	Reactive groups: 0

Topological Properties
Globularity: 0.0450995	Sterimol/B1: 2.57009	Sterimol/B2: 3.15507	Sterimol/B3: 4.66708
Sterimol/B4: 12.0647	Sterimol/L: 16.5216

Surface and Volume Properties
Accessible surface: 704.715	Positive charged surface: 424.19	Negative charged surface: 280.525	Volume: 378.875
Hydrophobic surface: 519.469	Hydrophilic surface: 185.246

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

MMs02568765
OTAVA-ZINC01930856