MMsINC Database Search


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MMsINC code: MMs00427692

Type: Neutral
Formula: C₁₇H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)N1CCC(CC1)C)C)c1ccc(OCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2177 kcal/mol

Physical Properties
Molecular Weight: 354.471 g/mol	logS: -3.01198	SlogP: 1.9643	Reactive groups: 0

Topological Properties
Globularity: 0.0907661	Sterimol/B1: 2.38312	Sterimol/B2: 3.48652	Sterimol/B3: 4.70751
Sterimol/B4: 9.29012	Sterimol/L: 16.0061

Surface and Volume Properties
Accessible surface: 599.393	Positive charged surface: 431.936	Negative charged surface: 167.457	Volume: 340.625
Hydrophobic surface: 476.473	Hydrophilic surface: 122.92

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.