MMsINC Database Search


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

MMsINC code: MMs00635390

Type: Neutral
Formula: C₁₇H₁₇NO₃S

SMILES:

S(Cc1ccc(cc1)C)CC(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C17H17NO3S/c1-12-6-8-13(9-7-12)10-22-11-16(19)18-15-5-3-2-4-14(15)17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.766 kcal/mol

Physical Properties
Molecular Weight: 315.393 g/mol	logS: -4.79007	SlogP: 3.83152	Reactive groups: 0

Topological Properties
Globularity: 0.0326086	Sterimol/B1: 3.07843	Sterimol/B2: 4.16168	Sterimol/B3: 4.24814
Sterimol/B4: 5.39426	Sterimol/L: 18.6127

Surface and Volume Properties
Accessible surface: 582.577	Positive charged surface: 343.723	Negative charged surface: 238.855	Volume: 297.625
Hydrophobic surface: 432.05	Hydrophilic surface: 150.527

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00635391
CHEMBRIDGE-ZINC00618573