MMsINC Database Search


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

MMsINC code: MMs01955334

Type: Neutral
Formula: C₂₁H₁₉NO₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)Cc1ccccc1)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C21H19NO4S/c23-21(24)19-11-13-20(14-12-19)27(25,26)22(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-14H,15-16H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0044 kcal/mol

Physical Properties
Molecular Weight: 381.452 g/mol	logS: -4.80364	SlogP: 4.3087	Reactive groups: 0

Topological Properties
Globularity: 0.1106	Sterimol/B1: 2.097	Sterimol/B2: 3.12082	Sterimol/B3: 5.16076
Sterimol/B4: 7.93268	Sterimol/L: 16.8755

Surface and Volume Properties
Accessible surface: 585.766	Positive charged surface: 308.922	Negative charged surface: 276.844	Volume: 354.25
Hydrophobic surface: 430.042	Hydrophilic surface: 155.724

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01955335
IBS-ZINC05533661