MMsINC Database Search


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

MMsINC code: MMs01725800

Type: Ionized
Formula: C₁₁H₁₅ClN₃O₄S₂-

SMILES:

Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)([O-])=[NH])CC(C)C

InChI:

InChI=1/C11H15ClN3O4S2/c1-6(2)3-11-14-8-4-7(12)9(20(13,16)17)5-10(8)21(18,19)15-11/h4-6,11,14-15H,3H2,1-2H3,(H-,13,16,17)/q-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-16.1769 kcal/mol

Physical Properties
Molecular Weight: 352.843 g/mol	logS: -3.5936	SlogP: 1.3876	Reactive groups: 0

Topological Properties
Globularity: 0.118488	Sterimol/B1: 2.52869	Sterimol/B2: 4.31451	Sterimol/B3: 4.73898
Sterimol/B4: 5.87066	Sterimol/L: 14.6359

Surface and Volume Properties
Accessible surface: 511.319	Positive charged surface: 224.721	Negative charged surface: 286.598	Volume: 276.5
Hydrophobic surface: 265.288	Hydrophilic surface: 246.031

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:

MMs01725799
FDA-ZINC02038967