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MMsINC code: MMs02229764

Type: Neutral
Formula: C₁₄H₁₈N₂O₄S

SMILES:

S(C(NC(=O)Cc1ccccc1)C(O)=O)CCNC(=O)C

InChI:

InChI=1/C14H18N2O4S/c1-10(17)15-7-8-21-13(14(19)20)16-12(18)9-11-5-3-2-4-6-11/h2-6,13H,7-9H2,1H3,(H,15,17)(H,16,18)(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2304 kcal/mol

Physical Properties
Molecular Weight: 310.374 g/mol	logS: -2.64086	SlogP: 0.62527	Reactive groups: 0

Topological Properties
Globularity: 0.0501442	Sterimol/B1: 2.97315	Sterimol/B2: 3.14001	Sterimol/B3: 4.04372
Sterimol/B4: 7.6555	Sterimol/L: 17.8522

Surface and Volume Properties
Accessible surface: 589.762	Positive charged surface: 354.423	Negative charged surface: 235.339	Volume: 287.25
Hydrophobic surface: 377.37	Hydrophilic surface: 212.392

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

MMs02229765
NCID-ZINC01569070