MMsINC Database Search


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

MMsINC code: MMs01665447

Type: Ionized
Formula: C₂₁H₁₆NO₄S-

SMILES:

S(c1ccccc1NC(=O)COc1ccccc1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C21H17NO4S/c23-20(14-26-18-12-6-4-10-16(18)21(24)25)22-17-11-5-7-13-19(17)27-15-8-2-1-3-9-15/h1-13H,14H2,(H,22,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4381 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -6.5068	SlogP: 3.2188	Reactive groups: 0

Topological Properties
Globularity: 0.0524396	Sterimol/B1: 2.26636	Sterimol/B2: 3.1818	Sterimol/B3: 4.76622
Sterimol/B4: 8.8894	Sterimol/L: 17.3623

Surface and Volume Properties
Accessible surface: 652.646	Positive charged surface: 320.356	Negative charged surface: 332.29	Volume: 354
Hydrophobic surface: 499.17	Hydrophilic surface: 153.476

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01665446
ENAMINE-ZINC06509076