MMsINC Database Search


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MMsINC code: MMs00382516

Type: Neutral
Formula: C₁₇H₂₁N₃O₄S₂

SMILES:

s1cccc1/C(=N\NC(=O)CN(S(=O)(=O)C)c1ccc(OCC)cc1)/C

InChI:

InChI=1/C17H21N3O4S2/c1-4-24-15-9-7-14(8-10-15)20(26(3,22)23)12-17(21)19-18-13(2)16-6-5-11-25-16/h5-11H,4,12H2,1-3H3,(H,19,21)/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.498 kcal/mol

Physical Properties
Molecular Weight: 395.504 g/mol	logS: -3.96857	SlogP: 2.4532	Reactive groups: 0

Topological Properties
Globularity: 0.114785	Sterimol/B1: 2.19548	Sterimol/B2: 4.64561	Sterimol/B3: 4.68229
Sterimol/B4: 9.71437	Sterimol/L: 18.1194

Surface and Volume Properties
Accessible surface: 659.456	Positive charged surface: 370.505	Negative charged surface: 288.95	Volume: 355
Hydrophobic surface: 526.485	Hydrophilic surface: 132.971

Pharmacophoric Properties
Hydrogen bond donors: 1	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.