MMsINC Database Search


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

MMsINC code: MMs01725066

Type: Ionized
Formula: C₁₄H₁₉ClN₃O₃S-

SMILES:

Clc1ccc(cc1S(=O)([O-])=[NH])C(=O)NN1C(CCCC1C)C

InChI:

InChI=1/C14H20ClN3O3S/c1-9-4-3-5-10(2)18(9)17-14(19)11-6-7-12(15)13(8-11)22(16,20)21/h6-10H,3-5H2,1-2H3,(H3,16,17,19,20,21)/p-1/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4739 kcal/mol

Physical Properties
Molecular Weight: 344.843 g/mol	logS: -3.69774	SlogP: 2.2193	Reactive groups: 0

Topological Properties
Globularity: 0.0699999	Sterimol/B1: 2.33535	Sterimol/B2: 2.74418	Sterimol/B3: 4.10199
Sterimol/B4: 6.53578	Sterimol/L: 15.8856

Surface and Volume Properties
Accessible surface: 550.186	Positive charged surface: 273.584	Negative charged surface: 276.602	Volume: 302.375
Hydrophobic surface: 378.305	Hydrophilic surface: 171.881

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 0
Chiral centers: 2

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:

MMs01725065
FDA-ZINC00057235