MMsINC Database Search


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

MMsINC code: MMs01513175

Type: Ionized
Formula: C₁₅H₁₄ClN₂O₄S-

SMILES:

Clc1ccc(cc1)CNC(=O)c1cc(S(=O)([O-])=[NH])ccc1OC

InChI:

InChI=1/C15H15ClN2O4S/c1-22-14-7-6-12(23(17,20)21)8-13(14)15(19)18-9-10-2-4-11(16)5-3-10/h2-8H,9H2,1H3,(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)=53.3867 kcal/mol

Physical Properties
Molecular Weight: 353.806 g/mol	logS: -4.33458	SlogP: 2.5166	Reactive groups: 0

Topological Properties
Globularity: 0.0665429	Sterimol/B1: 2.5602	Sterimol/B2: 3.04922	Sterimol/B3: 3.88472
Sterimol/B4: 9.20486	Sterimol/L: 15.0953

Surface and Volume Properties
Accessible surface: 578.037	Positive charged surface: 278.691	Negative charged surface: 299.347	Volume: 299.125
Hydrophobic surface: 421.844	Hydrophilic surface: 156.193

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:

MMs01513174
ENAMINE-ZINC03569701