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MMsINC code: MMs00482852

Type: Neutral
Formula: C₁₄H₂₀N₂O₄S

SMILES:

S(CCC(N)C(=O)NC(Cc1ccc(O)cc1)C(O)=O)C

InChI:

InChI=1/C14H20N2O4S/c1-21-7-6-11(15)13(18)16-12(14(19)20)8-9-2-4-10(17)5-3-9/h2-5,11-12,17H,6-8,15H2,1H3,(H,16,18)(H,19,20)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5384 kcal/mol

Physical Properties
Molecular Weight: 312.39 g/mol	logS: -2.11138	SlogP: 0.58447	Reactive groups: 0

Topological Properties
Globularity: 0.0954854	Sterimol/B1: 2.45681	Sterimol/B2: 4.45273	Sterimol/B3: 5.2811
Sterimol/B4: 7.41758	Sterimol/L: 15.957

Surface and Volume Properties
Accessible surface: 567.278	Positive charged surface: 342.16	Negative charged surface: 225.119	Volume: 290.25
Hydrophobic surface: 317.423	Hydrophilic surface: 249.855

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00482853
BACHEM-ZINC02384779