MMsINC Database Search


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

MMsINC code: MMs00835486

Type: Ionized
Formula: C₁₅H₁₄ClN₂O₃S-

SMILES:

Clc1ccccc1C(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C15H15ClN2O3S/c16-14-4-2-1-3-13(14)15(19)18-10-9-11-5-7-12(8-6-11)22(17,20)21/h1-8H,9-10H2,(H3,17,18,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2584 kcal/mol

Physical Properties
Molecular Weight: 337.807 g/mol	logS: -4.34567	SlogP: 2.28407	Reactive groups: 0

Topological Properties
Globularity: 0.0286006	Sterimol/B1: 2.50586	Sterimol/B2: 2.70323	Sterimol/B3: 3.71189
Sterimol/B4: 6.30722	Sterimol/L: 18.4112

Surface and Volume Properties
Accessible surface: 565.471	Positive charged surface: 250.084	Negative charged surface: 315.387	Volume: 292.5
Hydrophobic surface: 421.025	Hydrophilic surface: 144.446

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:

MMs00835485
CHEMDIV-ZINC00172707