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MMsINC code: MMs01314358

Type: Neutral
Formula: C₁₆H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)NC(C(C)C)C(O)=O

InChI:

InChI=1/C16H24N2O5S/c1-5-18(6-2)24(22,23)13-9-7-8-12(10-13)15(19)17-14(11(3)4)16(20)21/h7-11,14H,5-6H2,1-4H3,(H,17,19)(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3334 kcal/mol

Physical Properties
Molecular Weight: 356.443 g/mol	logS: -2.82558	SlogP: 1.5561	Reactive groups: 0

Topological Properties
Globularity: 0.0514067	Sterimol/B1: 2.55012	Sterimol/B2: 2.8762	Sterimol/B3: 4.70212
Sterimol/B4: 7.06858	Sterimol/L: 17.6083

Surface and Volume Properties
Accessible surface: 595.46	Positive charged surface: 356.91	Negative charged surface: 238.551	Volume: 328.25
Hydrophobic surface: 354.877	Hydrophilic surface: 240.583

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01314359
ENAMINE-ZINC03222709