MMsINC Database Search


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MMsINC code: MMs01384021

Type: Neutral
Formula: C₁₅H₂₄N₂O₄S

SMILES:

S(=O)(=O)(NCCC(=O)NC(CC)C)c1ccc(OCC)cc1

InChI:

InChI=1/C15H24N2O4S/c1-4-12(3)17-15(18)10-11-16-22(19,20)14-8-6-13(7-9-14)21-5-2/h6-9,12,16H,4-5,10-11H2,1-3H3,(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.6038 kcal/mol

Physical Properties
Molecular Weight: 328.433 g/mol	logS: -2.51113	SlogP: 1.6684	Reactive groups: 0

Topological Properties
Globularity: 0.0487814	Sterimol/B1: 2.73754	Sterimol/B2: 4.46721	Sterimol/B3: 5.04689
Sterimol/B4: 6.30238	Sterimol/L: 18.3764

Surface and Volume Properties
Accessible surface: 618.969	Positive charged surface: 403.003	Negative charged surface: 215.965	Volume: 316
Hydrophobic surface: 426.958	Hydrophilic surface: 192.011

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.