MMsINC Database Search


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

MMsINC code: MMs03464631

Type: Neutral
Formula: C₁₈H₂₀ClNO₄S

SMILES:

Clc1ccc(NC(=O)C=2SCCOC=2C)cc1C(OC1CCCC1)=O

InChI:

InChI=1/C18H20ClNO4S/c1-11-16(25-9-8-23-11)17(21)20-12-6-7-15(19)14(10-12)18(22)24-13-4-2-3-5-13/h6-7,10,13H,2-5,8-9H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.356 kcal/mol

Physical Properties
Molecular Weight: 381.88 g/mol	logS: -5.46477	SlogP: 4.3728	Reactive groups: 0

Topological Properties
Globularity: 0.0647699	Sterimol/B1: 2.31734	Sterimol/B2: 3.31324	Sterimol/B3: 5.52803
Sterimol/B4: 8.55081	Sterimol/L: 16.4053

Surface and Volume Properties
Accessible surface: 630.035	Positive charged surface: 405.95	Negative charged surface: 224.085	Volume: 336.875
Hydrophobic surface: 542.334	Hydrophilic surface: 87.701

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.