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MMsINC code: MMs01703654

Type: Neutral
Formula: C₁₆H₂₆N₂O₄S

SMILES:

S(=O)(=O)(NCCN(C(C)C)C(C)C)c1ccccc1C(OC)=O

InChI:

InChI=1/C16H26N2O4S/c1-12(2)18(13(3)4)11-10-17-23(20,21)15-9-7-6-8-14(15)16(19)22-5/h6-9,12-13,17H,10-11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7341 kcal/mol

Physical Properties
Molecular Weight: 342.46 g/mol	logS: -2.81132	SlogP: 1.8703	Reactive groups: 0

Topological Properties
Globularity: 0.174129	Sterimol/B1: 2.94873	Sterimol/B2: 3.66638	Sterimol/B3: 6.16694
Sterimol/B4: 7.36367	Sterimol/L: 13.8218

Surface and Volume Properties
Accessible surface: 574.29	Positive charged surface: 380.119	Negative charged surface: 194.17	Volume: 326.375
Hydrophobic surface: 420.375	Hydrophilic surface: 153.915

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

MMs01703655
ENAMINE-ZINC06843661