MMsINC Database Search


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

MMsINC code: MMs03892257

Type: Neutral
Formula: C₂₀H₂₅ClN₂O₂S

SMILES:

Clc1cc(S(=O)(=O)N(CC)C2CCN(C2)Cc2ccccc2)ccc1C

InChI:

InChI=1/C20H25ClN2O2S/c1-3-23(26(24,25)19-10-9-16(2)20(21)13-19)18-11-12-22(15-18)14-17-7-5-4-6-8-17/h4-10,13,18H,3,11-12,14-15H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.99 kcal/mol

Physical Properties
Molecular Weight: 392.951 g/mol	logS: -4.53681	SlogP: 4.19992	Reactive groups: 0

Topological Properties
Globularity: 0.103732	Sterimol/B1: 2.47709	Sterimol/B2: 3.78722	Sterimol/B3: 6.15508
Sterimol/B4: 6.38126	Sterimol/L: 17.393

Surface and Volume Properties
Accessible surface: 624.254	Positive charged surface: 350.501	Negative charged surface: 273.752	Volume: 370.125
Hydrophobic surface: 543.296	Hydrophilic surface: 80.958

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03892258
PUBCHEM-ZINC06891405