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MMsINC code: MMs03373777

Type: Neutral
Formula: C₁₆H₂₂N₂O₄S

SMILES:

S(CC(NC(=O)C)C(O)=O)CC(=O)N(C(C)C)c1ccccc1

InChI:

InChI=1/C16H22N2O4S/c1-11(2)18(13-7-5-4-6-8-13)15(20)10-23-9-14(16(21)22)17-12(3)19/h4-8,11,14H,9-10H2,1-3H3,(H,17,19)(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.377 kcal/mol

Physical Properties
Molecular Weight: 338.428 g/mol	logS: -3.30305	SlogP: 1.7505	Reactive groups: 0

Topological Properties
Globularity: 0.0464152	Sterimol/B1: 2.47183	Sterimol/B2: 2.5599	Sterimol/B3: 4.66487
Sterimol/B4: 7.57715	Sterimol/L: 16.4705

Surface and Volume Properties
Accessible surface: 602.44	Positive charged surface: 354.986	Negative charged surface: 247.455	Volume: 319.625
Hydrophobic surface: 387.061	Hydrophilic surface: 215.379

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03373778
PUBCHEM-ZINC05760325