MMsINC Database Search


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

MMsINC code: MMs01725226

Type: Tautomer
Formula: C₂₃H₂₀N₂O₃S

SMILES:

S(=O)(CCC=1C(=O)N(N(C=1O)c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,26H,16-17H2/t29-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.617 kcal/mol

Physical Properties
Molecular Weight: 404.49 g/mol	logS: -5.43843	SlogP: 4.4223	Reactive groups: 0

Topological Properties
Globularity: 0.102062	Sterimol/B1: 2.70862	Sterimol/B2: 3.77305	Sterimol/B3: 4.70226
Sterimol/B4: 8.98464	Sterimol/L: 16.8308

Surface and Volume Properties
Accessible surface: 672.064	Positive charged surface: 377.855	Negative charged surface: 294.21	Volume: 379.25
Hydrophobic surface: 567.752	Hydrophilic surface: 104.312

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Parent related molecule:

MMs01725225
FDA-ZINC00601310