MMsINC Database Search


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

MMsINC code: MMs01031408

Type: Neutral
Formula: C₂₀H₂₅ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)NC2CCCCC2N(C)c2ccc(cc2)C)cc1

InChI:

InChI=1/C20H25ClN2O2S/c1-15-7-11-17(12-8-15)23(2)20-6-4-3-5-19(20)22-26(24,25)18-13-9-16(21)10-14-18/h7-14,19-20,22H,3-6H2,1-2H3/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0789 kcal/mol

Physical Properties
Molecular Weight: 392.951 g/mol	logS: -5.10874	SlogP: 4.37432	Reactive groups: 0

Topological Properties
Globularity: 0.234794	Sterimol/B1: 4.37501	Sterimol/B2: 4.85653	Sterimol/B3: 4.89988
Sterimol/B4: 8.24519	Sterimol/L: 13.285

Surface and Volume Properties
Accessible surface: 599.522	Positive charged surface: 333.43	Negative charged surface: 266.092	Volume: 367.75
Hydrophobic surface: 532.151	Hydrophilic surface: 67.371

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.