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MMsINC code: MMs01443646

Type: Neutral
Formula: C₁₅H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(C(=O)N1CCOCC1)C

InChI:

InChI=1/C15H23N3O4S/c1-12(15(19)18-8-10-22-11-9-18)17-7-6-13-2-4-14(5-3-13)23(16,20)21/h2-5,12,17H,6-11H2,1H3,(H2,16,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8834 kcal/mol

Physical Properties
Molecular Weight: 341.432 g/mol	logS: -2.09873	SlogP: -0.28663	Reactive groups: 0

Topological Properties
Globularity: 0.0656354	Sterimol/B1: 2.42034	Sterimol/B2: 2.7923	Sterimol/B3: 4.79892
Sterimol/B4: 6.34334	Sterimol/L: 18.5894

Surface and Volume Properties
Accessible surface: 601.996	Positive charged surface: 401.359	Negative charged surface: 200.638	Volume: 312.125
Hydrophobic surface: 395.08	Hydrophilic surface: 206.916

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01443647
ENAMINE-ZINC03440351