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MMsINC code: MMs02264385

Type: Neutral
Formula: C₁₂H₁₄N₂O₄S

SMILES:

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

InChI:

InChI=1/C12H14N2O4S/c13-10(15)7-19-6-9(12(17)18)14-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,15)(H,14,16)(H,17,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3572 kcal/mol

Physical Properties
Molecular Weight: 282.32 g/mol	logS: -2.79729	SlogP: 0.0881	Reactive groups: 0

Topological Properties
Globularity: 0.0707145	Sterimol/B1: 2.67415	Sterimol/B2: 3.02645	Sterimol/B3: 3.69518
Sterimol/B4: 8.34237	Sterimol/L: 14.7294

Surface and Volume Properties
Accessible surface: 518.077	Positive charged surface: 297.932	Negative charged surface: 220.145	Volume: 250
Hydrophobic surface: 266.411	Hydrophilic surface: 251.666

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02264386
NCID-ZINC01614546