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MMsINC code: MMs00944446

Type: Neutral
Formula: C₁₅H₂₀N₂O₅S

SMILES:

S(=O)(=O)(NC(C(C)C)C(O)=O)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C15H20N2O5S/c1-9(2)14(15(19)20)16-23(21,22)12-4-5-13-11(8-12)6-7-17(13)10(3)18/h4-5,8-9,14,16H,6-7H2,1-3H3,(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1366 kcal/mol

Physical Properties
Molecular Weight: 340.4 g/mol	logS: -2.23678	SlogP: 0.98307	Reactive groups: 0

Topological Properties
Globularity: 0.142898	Sterimol/B1: 2.62356	Sterimol/B2: 2.83785	Sterimol/B3: 5.55842
Sterimol/B4: 6.23305	Sterimol/L: 14.8451

Surface and Volume Properties
Accessible surface: 539.737	Positive charged surface: 320.658	Negative charged surface: 219.079	Volume: 300.375
Hydrophobic surface: 323.185	Hydrophilic surface: 216.552

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

MMs00944447
CHEMDIV-ZINC04728536