MMsINC Database Search


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MMsINC code: MMs00336526

Type: Neutral
Formula: C₁₇H₂₁N₃O₄S

SMILES:

S(=O)(=O)(NCCC)c1ccc(OCC(=O)NCc2ccncc2)cc1

InChI:

InChI=1/C17H21N3O4S/c1-2-9-20-25(22,23)16-5-3-15(4-6-16)24-13-17(21)19-12-14-7-10-18-11-8-14/h3-8,10-11,20H,2,9,12-13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.037 kcal/mol

Physical Properties
Molecular Weight: 363.438 g/mol	logS: -2.48455	SlogP: 1.7315	Reactive groups: 0

Topological Properties
Globularity: 0.0410181	Sterimol/B1: 2.0941	Sterimol/B2: 3.06301	Sterimol/B3: 4.60916
Sterimol/B4: 8.06089	Sterimol/L: 18.8223

Surface and Volume Properties
Accessible surface: 656.436	Positive charged surface: 430.883	Negative charged surface: 225.553	Volume: 334.5
Hydrophobic surface: 467.904	Hydrophilic surface: 188.532

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: no related molecules available.