MMsINC Database Search


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

MMsINC code: MMs01523605

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₅S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)c2cc(OC)c(C)c(OC)c2)cc1

InChI:

InChI=1/C20H23ClN2O5S/c1-14-18(27-2)12-15(13-19(14)28-3)20(24)22-8-10-23(11-9-22)29(25,26)17-6-4-16(21)5-7-17/h4-7,12-13H,8-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.778 kcal/mol

Physical Properties
Molecular Weight: 438.932 g/mol	logS: -4.27728	SlogP: 2.81232	Reactive groups: 0

Topological Properties
Globularity: 0.160304	Sterimol/B1: 3.16544	Sterimol/B2: 5.71086	Sterimol/B3: 5.98305
Sterimol/B4: 6.86693	Sterimol/L: 17.2311

Surface and Volume Properties
Accessible surface: 683.689	Positive charged surface: 430.006	Negative charged surface: 253.683	Volume: 384.75
Hydrophobic surface: 591.157	Hydrophilic surface: 92.532

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.