MMsINC Database Search


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MMsINC code: MMs01325717

Type: Neutral
Formula: C₁₇H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)N(C(C)C)C(C)C

InChI:

InChI=1/C17H26N2O4S/c1-13(2)19(14(3)4)17(20)15-5-7-16(8-6-15)24(21,22)18-9-11-23-12-10-18/h5-8,13-14H,9-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=267.954 kcal/mol

Physical Properties
Molecular Weight: 354.471 g/mol	logS: -2.9389	SlogP: 1.9665	Reactive groups: 0

Topological Properties
Globularity: 0.0732161	Sterimol/B1: 2.79782	Sterimol/B2: 4.22621	Sterimol/B3: 4.4536
Sterimol/B4: 5.08785	Sterimol/L: 16.4996

Surface and Volume Properties
Accessible surface: 574.082	Positive charged surface: 379.864	Negative charged surface: 194.218	Volume: 328.875
Hydrophobic surface: 407.83	Hydrophilic surface: 166.252

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.