MMsINC Database Search


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

MMsINC code: MMs00201121

Type: Ionized
Formula: C₁₇H₁₃ClN₃O₄S-

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C17H14ClN3O4S/c1-10-15(16(21-25-10)13-4-2-3-5-14(13)18)17(22)20-11-6-8-12(9-7-11)26(19,23)24/h2-9H,1H3,(H3,19,20,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0717 kcal/mol

Physical Properties
Molecular Weight: 390.827 g/mol	logS: -5.69508	SlogP: 3.52732	Reactive groups: 0

Topological Properties
Globularity: 0.100653	Sterimol/B1: 1.969	Sterimol/B2: 4.22517	Sterimol/B3: 4.53773
Sterimol/B4: 10.2603	Sterimol/L: 14.9222

Surface and Volume Properties
Accessible surface: 583.885	Positive charged surface: 228.995	Negative charged surface: 354.89	Volume: 325
Hydrophobic surface: 431.232	Hydrophilic surface: 152.653

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

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:

MMs00201120
ASINEX-ZINC00869726