MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00169036

Type: Neutral
Formula: C₁₇H₂₁N₃O₄S

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(OCC(=O)NCc2ccncc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5991 kcal/mol

Physical Properties
Molecular Weight: 363.438 g/mol	logS: -2.60999	SlogP: 1.7299	Reactive groups: 0

Topological Properties
Globularity: 0.0492729	Sterimol/B1: 2.51917	Sterimol/B2: 3.42162	Sterimol/B3: 4.41246
Sterimol/B4: 6.99649	Sterimol/L: 18.693

Surface and Volume Properties
Accessible surface: 641.251	Positive charged surface: 412.751	Negative charged surface: 228.5	Volume: 333.375
Hydrophobic surface: 444.392	Hydrophilic surface: 196.859

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.