MMsINC Database Search


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

MMsINC code: MMs02602187

Type: Neutral
Formula: C₁₈H₁₈ClNO₅S

SMILES:

Clc1ccc(NC(=O)CS(=O)(=O)Cc2cc(ccc2)C(OCC)=O)cc1

InChI:

InChI=1/C18H18ClNO5S/c1-2-25-18(22)14-5-3-4-13(10-14)11-26(23,24)12-17(21)20-16-8-6-15(19)7-9-16/h3-10H,2,11-12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4787 kcal/mol

Physical Properties
Molecular Weight: 395.863 g/mol	logS: -4.90927	SlogP: 3.3366	Reactive groups: 0

Topological Properties
Globularity: 0.0359812	Sterimol/B1: 2.92979	Sterimol/B2: 3.65148	Sterimol/B3: 3.68625
Sterimol/B4: 6.38074	Sterimol/L: 21.6193

Surface and Volume Properties
Accessible surface: 666.106	Positive charged surface: 361.784	Negative charged surface: 304.322	Volume: 346.125
Hydrophobic surface: 515.825	Hydrophilic surface: 150.281

Pharmacophoric Properties
Hydrogen bond donors: 1	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.