MMsINC Database Search


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MMsINC code: MMs02006407

Type: Neutral
Formula: C₂₀H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N(CC=C)CC=C)c1ccc(cc1)C(=O)N1CC(CC(C1)C)C

InChI:

InChI=1/C20H28N2O3S/c1-5-11-22(12-6-2)26(24,25)19-9-7-18(8-10-19)20(23)21-14-16(3)13-17(4)15-21/h5-10,16-17H,1-2,11-15H2,3-4H3/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6082 kcal/mol

Physical Properties
Molecular Weight: 376.521 g/mol	logS: -3.48873	SlogP: 3.1674	Reactive groups: 0

Topological Properties
Globularity: 0.0588365	Sterimol/B1: 3.03753	Sterimol/B2: 4.06547	Sterimol/B3: 5.11452
Sterimol/B4: 6.01133	Sterimol/L: 18.4731

Surface and Volume Properties
Accessible surface: 647.672	Positive charged surface: 398.22	Negative charged surface: 249.453	Volume: 372.875
Hydrophobic surface: 421.185	Hydrophilic surface: 226.487

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.