MMsINC Database Search


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MMsINC code: MMs00406225

Type: Neutral
Formula: C₁₆H₂₁N₃O₅S

SMILES:

S1(=O)(=O)N(CC(=O)NCCCN2CCOCC2)C(=O)c2c1cccc2

InChI:

InChI=1/C16H21N3O5S/c20-15(17-6-3-7-18-8-10-24-11-9-18)12-19-16(21)13-4-1-2-5-14(13)25(19,22)23/h1-2,4-5H,3,6-12H2,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0222 kcal/mol

Physical Properties
Molecular Weight: 367.426 g/mol	logS: -2.39018	SlogP: -0.3304	Reactive groups: 0

Topological Properties
Globularity: 0.0432717	Sterimol/B1: 2.16797	Sterimol/B2: 3.31941	Sterimol/B3: 4.48599
Sterimol/B4: 5.92523	Sterimol/L: 20.0729

Surface and Volume Properties
Accessible surface: 620.351	Positive charged surface: 417.608	Negative charged surface: 202.743	Volume: 324.375
Hydrophobic surface: 456.63	Hydrophilic surface: 163.721

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

MMs00406226
ASINEX-ZINC04938250