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MMsINC code: MMs03476483

Type: Ionized
Formula: C₁₅H₁₈NO₄S-

SMILES:

S(CCC(NC(=O)\C=C/c1ccc(OC)cc1)C(=O)[O-])C

InChI:

InChI=1/C15H19NO4S/c1-20-12-6-3-11(4-7-12)5-8-14(17)16-13(15(18)19)9-10-21-2/h3-8,13H,9-10H2,1-2H3,(H,16,17)(H,18,19)/p-1/b8-5-/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8607 kcal/mol

Physical Properties
Molecular Weight: 308.378 g/mol	logS: -3.53715	SlogP: 0.6962	Reactive groups: 0

Topological Properties
Globularity: 0.127747	Sterimol/B1: 3.16336	Sterimol/B2: 4.69148	Sterimol/B3: 5.59729
Sterimol/B4: 6.69978	Sterimol/L: 15.2827

Surface and Volume Properties
Accessible surface: 581.608	Positive charged surface: 343.132	Negative charged surface: 238.476	Volume: 292
Hydrophobic surface: 424.487	Hydrophilic surface: 157.121

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03476482
PUBCHEM-ZINC05981915