MMsINC Database Search


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MMsINC code: MMs00341721

Type: Neutral
Formula: C₁₇H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCC)c1cc(C)c(OCC)cc1

InChI:

InChI=1/C17H26N2O4S/c1-4-18-17(20)14-8-10-19(11-9-14)24(21,22)15-6-7-16(23-5-2)13(3)12-15/h6-7,12,14H,4-5,8-11H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4514 kcal/mol

Physical Properties
Molecular Weight: 354.471 g/mol	logS: -2.64514	SlogP: 1.93052	Reactive groups: 0

Topological Properties
Globularity: 0.0486385	Sterimol/B1: 2.57169	Sterimol/B2: 2.8386	Sterimol/B3: 5.37916
Sterimol/B4: 6.20218	Sterimol/L: 19.9444

Surface and Volume Properties
Accessible surface: 633.394	Positive charged surface: 440.689	Negative charged surface: 192.706	Volume: 337.5
Hydrophobic surface: 494.229	Hydrophilic surface: 139.165

Pharmacophoric Properties
Hydrogen bond donors: 1	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.