MMsINC Database Search


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

MMsINC code: MMs02714346

Type: Ionized
Formula: C₁₇H₁₅N₂O₃S-

SMILES:

S=C(Nc1cc(ccc1)C(=O)C)Nc1ccc(cc1)CC(=O)[O-]

InChI:

InChI=1/C17H16N2O3S/c1-11(20)13-3-2-4-15(10-13)19-17(23)18-14-7-5-12(6-8-14)9-16(21)22/h2-8,10H,9H2,1H3,(H,21,22)(H2,18,19,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1762 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -5.07228	SlogP: 1.99047	Reactive groups: 0

Topological Properties
Globularity: 0.0306812	Sterimol/B1: 2.64185	Sterimol/B2: 3.22073	Sterimol/B3: 3.66146
Sterimol/B4: 5.99929	Sterimol/L: 18.6313

Surface and Volume Properties
Accessible surface: 580.72	Positive charged surface: 284.049	Negative charged surface: 296.671	Volume: 304
Hydrophobic surface: 368.245	Hydrophilic surface: 212.475

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:

MMs02714345
PUBCHEM-ZINC00621461