MMsINC Database Search


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

MMsINC code: MMs00844575

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₃S

SMILES:

Clc1ccc(cc1)C(=O)NCc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C14H13ClN2O3S/c15-12-5-3-11(4-6-12)14(18)17-9-10-1-7-13(8-2-10)21(16,19)20/h1-8H,9H2,(H,17,18)(H2,16,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5332 kcal/mol

Physical Properties
Molecular Weight: 324.788 g/mol	logS: -4.25981	SlogP: 2.1838	Reactive groups: 0

Topological Properties
Globularity: 0.0495747	Sterimol/B1: 2.42004	Sterimol/B2: 3.59351	Sterimol/B3: 4.81554
Sterimol/B4: 5.22615	Sterimol/L: 17.6768

Surface and Volume Properties
Accessible surface: 546.157	Positive charged surface: 248.471	Negative charged surface: 297.686	Volume: 276.75
Hydrophobic surface: 366.845	Hydrophilic surface: 179.312

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Ions/Tautomers related molecules

MMs00844576
CHEMDIV-ZINC00226544