MMsINC Database Search


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

MMsINC code: MMs01725320

Type: Ionized
Formula: C₁₀H₁₁ClN₃O₃S-

SMILES:

Clc1cc2NC(NC(=O)c2cc1S(=O)([O-])=[NH])CC

InChI:

InChI=1/C10H12ClN3O3S/c1-2-9-13-7-4-6(11)8(18(12,16)17)3-5(7)10(15)14-9/h3-4,9H,2H2,1H3,(H4,12,13,14,15,16,17)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6631 kcal/mol

Physical Properties
Molecular Weight: 288.735 g/mol	logS: -2.87131	SlogP: 1.203	Reactive groups: 0

Topological Properties
Globularity: 0.0786378	Sterimol/B1: 2.86968	Sterimol/B2: 3.77817	Sterimol/B3: 4.25629
Sterimol/B4: 4.74276	Sterimol/L: 13.8452

Surface and Volume Properties
Accessible surface: 452.854	Positive charged surface: 208.362	Negative charged surface: 244.492	Volume: 229.5
Hydrophobic surface: 241.365	Hydrophilic surface: 211.489

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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:

MMs01725319
FDA-ZINC00896838