MMsINC Database Search


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

MMsINC code: MMs01549072

Type: Neutral
Formula: C₁₈H₂₄ClNO₆S

SMILES:

Clc1cc(C(OCC(=O)N(C(CC)C)C2CCS(=O)(=O)C2)=O)c(OC)cc1

InChI:

InChI=1/C18H24ClNO6S/c1-4-12(2)20(14-7-8-27(23,24)11-14)17(21)10-26-18(22)15-9-13(19)5-6-16(15)25-3/h5-6,9,12,14H,4,7-8,10-11H2,1-3H3/t12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6751 kcal/mol

Physical Properties
Molecular Weight: 417.91 g/mol	logS: -3.93583	SlogP: 2.3196	Reactive groups: 0

Topological Properties
Globularity: 0.0792018	Sterimol/B1: 2.30896	Sterimol/B2: 2.70336	Sterimol/B3: 6.05496
Sterimol/B4: 8.78998	Sterimol/L: 16.5991

Surface and Volume Properties
Accessible surface: 658.379	Positive charged surface: 372.249	Negative charged surface: 286.13	Volume: 366.125
Hydrophobic surface: 490.377	Hydrophilic surface: 168.002

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.