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MMsINC code: MMs02662587

Type: Neutral
Formula: C₁₄H₁₈N₂O₃S

SMILES:

S=C(Nc1cc(ccc1C)C(O)=O)NC(=O)C(C)(C)C

InChI:

InChI=1/C14H18N2O3S/c1-8-5-6-9(11(17)18)7-10(8)15-13(20)16-12(19)14(2,3)4/h5-7H,1-4H3,(H,17,18)(H2,15,16,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.928 kcal/mol

Physical Properties
Molecular Weight: 294.375 g/mol	logS: -3.793	SlogP: 2.55232	Reactive groups: 0

Topological Properties
Globularity: 0.0498944	Sterimol/B1: 2.04743	Sterimol/B2: 3.44907	Sterimol/B3: 3.56979
Sterimol/B4: 8.08274	Sterimol/L: 14.7739

Surface and Volume Properties
Accessible surface: 526.928	Positive charged surface: 310.944	Negative charged surface: 215.984	Volume: 275.75
Hydrophobic surface: 297.254	Hydrophilic surface: 229.674

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02662588
PUBCHEM-ZINC00361485