MMsINC Database Search


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

MMsINC code: MMs01725228

Type: Ionized
Formula: C₁₃H₁₇ClN₃O₄S₂-

SMILES:

Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)([O-])=[NH])CC1CCCC1

InChI:

InChI=1/C13H17ClN3O4S2/c14-9-6-10-12(7-11(9)22(15,18)19)23(20,21)17-13(16-10)5-8-3-1-2-4-8/h6-8,13,16-17H,1-5H2,(H-,15,18,19)/q-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.712 kcal/mol

Physical Properties
Molecular Weight: 378.881 g/mol	logS: -4.522	SlogP: 1.9218	Reactive groups: 0

Topological Properties
Globularity: 0.104964	Sterimol/B1: 2.15172	Sterimol/B2: 3.89542	Sterimol/B3: 4.9783
Sterimol/B4: 6.51328	Sterimol/L: 15.1488

Surface and Volume Properties
Accessible surface: 542.644	Positive charged surface: 264.194	Negative charged surface: 278.45	Volume: 298.875
Hydrophobic surface: 335.239	Hydrophilic surface: 207.405

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs01725227
FDA-ZINC00601312