MMsINC Database Search


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

MMsINC code: MMs00371548

Type: Ionized
Formula: C₁₈H₁₅N₂O₄S-

SMILES:

S1C(N(CC(=O)[O-])c2ccccc2)C(=O)N(c2ccc(cc2)C)C1=O

InChI:

InChI=1/C18H16N2O4S/c1-12-7-9-14(10-8-12)20-16(23)17(25-18(20)24)19(11-15(21)22)13-5-3-2-4-6-13/h2-10,17H,11H2,1H3,(H,21,22)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0062 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -5.39766	SlogP: 1.77742	Reactive groups: 0

Topological Properties
Globularity: 0.0662182	Sterimol/B1: 2.97774	Sterimol/B2: 4.04003	Sterimol/B3: 5.00031
Sterimol/B4: 5.25481	Sterimol/L: 17.6749

Surface and Volume Properties
Accessible surface: 553.487	Positive charged surface: 273.171	Negative charged surface: 280.316	Volume: 319.625
Hydrophobic surface: 400.839	Hydrophilic surface: 152.648

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

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:

MMs00371547
ASINEX-ZINC04798392