MMsINC Database Search


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MMsINC code: MMs02522618

Type: Neutral
Formula: C₁₇H₂₆N₂O₅S

SMILES:

S(=O)(=O)(NCC(C)C)c1cc(C)c(OCC(=O)N2CCOCC2)cc1

InChI:

InChI=1/C17H26N2O5S/c1-13(2)11-18-25(21,22)15-4-5-16(14(3)10-15)24-12-17(20)19-6-8-23-9-7-19/h4-5,10,13,18H,6-9,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4331 kcal/mol

Physical Properties
Molecular Weight: 370.47 g/mol	logS: -2.52252	SlogP: 1.16692	Reactive groups: 0

Topological Properties
Globularity: 0.069649	Sterimol/B1: 2.21801	Sterimol/B2: 2.98866	Sterimol/B3: 5.61471
Sterimol/B4: 8.5286	Sterimol/L: 17.9292

Surface and Volume Properties
Accessible surface: 644.713	Positive charged surface: 445.525	Negative charged surface: 199.188	Volume: 344.5
Hydrophobic surface: 480.386	Hydrophilic surface: 164.327

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.