MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02706035

Type: Ionized
Formula: C₁₃H₁₅N₂O₃S-

SMILES:

S=C(Nc1cc(ccc1C)C(=O)[O-])NC(=O)C(C)C

InChI:

InChI=1/C13H16N2O3S/c1-7(2)11(16)15-13(19)14-10-6-9(12(17)18)5-4-8(10)3/h4-7H,1-3H3,(H,17,18)(H2,14,15,16,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1828 kcal/mol

Physical Properties
Molecular Weight: 279.34 g/mol	logS: -3.85168	SlogP: 0.82752	Reactive groups: 0

Topological Properties
Globularity: 0.0628061	Sterimol/B1: 2.14576	Sterimol/B2: 3.62643	Sterimol/B3: 4.7812
Sterimol/B4: 8.28797	Sterimol/L: 14.849

Surface and Volume Properties
Accessible surface: 522.735	Positive charged surface: 265.52	Negative charged surface: 257.215	Volume: 261.625
Hydrophobic surface: 292.754	Hydrophilic surface: 229.981

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

search links for this molecule:

Parent related molecule:

MMs02706034
PUBCHEM-ZINC00569653