MMsINC Database Search


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

MMsINC code: MMs00879571

Type: Ionized
Formula: C₁₈H₁₈NO₄S-

SMILES:

S1CC(NC1c1cccc(OC)c1OCc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C18H19NO4S/c1-22-15-9-5-8-13(17-19-14(11-24-17)18(20)21)16(15)23-10-12-6-3-2-4-7-12/h2-9,14,17,19H,10-11H2,1H3,(H,20,21)/p-1/t14-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8909 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -4.27178	SlogP: 2.0896	Reactive groups: 0

Topological Properties
Globularity: 0.0756614	Sterimol/B1: 3.2782	Sterimol/B2: 3.88769	Sterimol/B3: 5.99421
Sterimol/B4: 7.15905	Sterimol/L: 13.3646

Surface and Volume Properties
Accessible surface: 567.092	Positive charged surface: 337.082	Negative charged surface: 230.01	Volume: 320.125
Hydrophobic surface: 439.046	Hydrophilic surface: 128.046

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00879570
CHEMDIV-ZINC02472514