MMsINC Database Search


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

MMsINC code: MMs00210633

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)Cc2cc(ccc2)C)cc1

InChI:

InChI=1/C18H21ClN2O2S/c1-15-3-2-4-16(13-15)14-20-9-11-21(12-10-20)24(22,23)18-7-5-17(19)6-8-18/h2-8,13H,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0901 kcal/mol

Physical Properties
Molecular Weight: 364.897 g/mol	logS: -4.32128	SlogP: 3.42132	Reactive groups: 0

Topological Properties
Globularity: 0.107298	Sterimol/B1: 3.86714	Sterimol/B2: 4.114	Sterimol/B3: 4.68904
Sterimol/B4: 5.50127	Sterimol/L: 16.6103

Surface and Volume Properties
Accessible surface: 597.715	Positive charged surface: 333.545	Negative charged surface: 264.17	Volume: 335.25
Hydrophobic surface: 531.964	Hydrophilic surface: 65.751

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00210634
ASINEX-ZINC00893423