MMsINC Database Search


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MMsINC code: MMs00170285

Type: Neutral
Formula: C₁₇H₂₁N₃O₄S

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(OCC(=O)NCc2cccnc2)cc1

InChI:

InChI=1/C17H21N3O4S/c1-13(2)20-25(22,23)16-7-5-15(6-8-16)24-12-17(21)19-11-14-4-3-9-18-10-14/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)=41.8189 kcal/mol

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

Topological Properties
Globularity: 0.0456152	Sterimol/B1: 2.51125	Sterimol/B2: 3.48971	Sterimol/B3: 4.37385
Sterimol/B4: 7.10979	Sterimol/L: 19.0392

Surface and Volume Properties
Accessible surface: 643.531	Positive charged surface: 408.912	Negative charged surface: 234.619	Volume: 333.375
Hydrophobic surface: 443.527	Hydrophilic surface: 200.004

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.