MMsINC Database Search


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

MMsINC code: MMs00168096

Type: Neutral
Formula: C₁₆H₂₃ClN₂O₃S

SMILES:

Clc1cc(S(=O)(=O)N2CC(CCC2)C(=O)NC(C)C)ccc1C

InChI:

InChI=1/C16H23ClN2O3S/c1-11(2)18-16(20)13-5-4-8-19(10-13)23(21,22)14-7-6-12(3)15(17)9-14/h6-7,9,11,13H,4-5,8,10H2,1-3H3,(H,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7341 kcal/mol

Physical Properties
Molecular Weight: 358.89 g/mol	logS: -3.32905	SlogP: 2.57372	Reactive groups: 0

Topological Properties
Globularity: 0.142757	Sterimol/B1: 2.32077	Sterimol/B2: 3.32637	Sterimol/B3: 5.55064
Sterimol/B4: 8.50663	Sterimol/L: 15.4033

Surface and Volume Properties
Accessible surface: 585.704	Positive charged surface: 342.05	Negative charged surface: 243.654	Volume: 328.875
Hydrophobic surface: 457.468	Hydrophilic surface: 128.236

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.