MMsINC Database Search


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

MMsINC code: MMs00117722

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)NNC(=O)c2cccc(C)c2O)cc1

InChI:

InChI=1/C14H13ClN2O4S/c1-9-3-2-4-12(13(9)18)14(19)16-17-22(20,21)11-7-5-10(15)6-8-11/h2-8,17-18H,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2425 kcal/mol

Physical Properties
Molecular Weight: 340.787 g/mol	logS: -4.0907	SlogP: 1.97732	Reactive groups: 0

Topological Properties
Globularity: 0.0409695	Sterimol/B1: 2.98504	Sterimol/B2: 3.69948	Sterimol/B3: 5.09057
Sterimol/B4: 5.11257	Sterimol/L: 15.628

Surface and Volume Properties
Accessible surface: 543.399	Positive charged surface: 246.82	Negative charged surface: 296.579	Volume: 281.75
Hydrophobic surface: 384.642	Hydrophilic surface: 158.757

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.