MMsINC Database Search


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

MMsINC code: MMs00060206

Type: Ionized
Formula: C₁₄H₁₂ClN₂O₃S-

SMILES:

Clc1ccccc1C(=O)NCc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C14H13ClN2O3S/c15-13-4-2-1-3-12(13)14(18)17-9-10-5-7-11(8-6-10)21(16,19)20/h1-8H,9H2,(H3,16,17,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4315 kcal/mol

Physical Properties
Molecular Weight: 323.78 g/mol	logS: -4.2842	SlogP: 2.508	Reactive groups: 0

Topological Properties
Globularity: 0.0779285	Sterimol/B1: 2.53449	Sterimol/B2: 3.43897	Sterimol/B3: 4.19845
Sterimol/B4: 6.38768	Sterimol/L: 16.2656

Surface and Volume Properties
Accessible surface: 545.119	Positive charged surface: 224.919	Negative charged surface: 320.2	Volume: 273.75
Hydrophobic surface: 392.976	Hydrophilic surface: 152.143

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs00060205
ASINEX-ZINC00030341