MMsINC Database Search


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

MMsINC code: MMs00127913

Type: Neutral
Formula: C₁₃H₁₈ClN₃O₃S

SMILES:

Clc1ccccc1C(=O)N1CCN(S(=O)(=O)N(C)C)CC1

InChI:

InChI=1/C13H18ClN3O3S/c1-15(2)21(19,20)17-9-7-16(8-10-17)13(18)11-5-3-4-6-12(11)14/h3-6H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1691 kcal/mol

Physical Properties
Molecular Weight: 331.824 g/mol	logS: -1.96506	SlogP: 0.9042	Reactive groups: 0

Topological Properties
Globularity: 0.113361	Sterimol/B1: 2.05982	Sterimol/B2: 4.17654	Sterimol/B3: 4.56041
Sterimol/B4: 6.69722	Sterimol/L: 14.9904

Surface and Volume Properties
Accessible surface: 521.6	Positive charged surface: 337.127	Negative charged surface: 184.473	Volume: 287.875
Hydrophobic surface: 443.542	Hydrophilic surface: 78.058

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: no related molecules available.