MMsINC Database Search


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

MMsINC code: MMs02879899

Type: Neutral
Formula: C₁₇H₂₀ClNO₅S

SMILES:

Clc1cc(OC)c(S(=O)(=O)NCCOc2ccc(cc2)C)cc1OC

InChI:

InChI=1/C17H20ClNO5S/c1-12-4-6-13(7-5-12)24-9-8-19-25(20,21)17-11-15(22-2)14(18)10-16(17)23-3/h4-7,10-11,19H,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9444 kcal/mol

Physical Properties
Molecular Weight: 385.868 g/mol	logS: -4.37655	SlogP: 3.02292	Reactive groups: 0

Topological Properties
Globularity: 0.081677	Sterimol/B1: 4.39515	Sterimol/B2: 4.43987	Sterimol/B3: 5.16202
Sterimol/B4: 6.5495	Sterimol/L: 17.2945

Surface and Volume Properties
Accessible surface: 633.237	Positive charged surface: 378.904	Negative charged surface: 254.334	Volume: 340
Hydrophobic surface: 542.449	Hydrophilic surface: 90.788

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.