MMsINC Database Search


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

MMsINC code: MMs02717482

Type: Ionized
Formula: C₁₆H₁₆ClN₂O₄S-

SMILES:

Clc1ccc(cc1S(=O)([O-])=[NH])C(=O)NC(C)c1ccccc1OC

InChI:

InChI=1/C16H17ClN2O4S/c1-10(12-5-3-4-6-14(12)23-2)19-16(20)11-7-8-13(17)15(9-11)24(18,21)22/h3-10H,1-2H3,(H3,18,19,20,21,22)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6638 kcal/mol

Physical Properties
Molecular Weight: 367.833 g/mol	logS: -4.66179	SlogP: 2.9067	Reactive groups: 0

Topological Properties
Globularity: 0.138647	Sterimol/B1: 2.29546	Sterimol/B2: 2.91458	Sterimol/B3: 6.484
Sterimol/B4: 6.77407	Sterimol/L: 15.4144

Surface and Volume Properties
Accessible surface: 595.86	Positive charged surface: 291.777	Negative charged surface: 304.084	Volume: 317.375
Hydrophobic surface: 436.408	Hydrophilic surface: 159.452

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs02717481
PUBCHEM-ZINC00638477