MMsINC Database Search


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MMsINC code: MMs00168097

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6519 kcal/mol

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

Topological Properties
Globularity: 0.065497	Sterimol/B1: 2.51401	Sterimol/B2: 2.57085	Sterimol/B3: 5.25694
Sterimol/B4: 6.797	Sterimol/L: 17.4877

Surface and Volume Properties
Accessible surface: 599.312	Positive charged surface: 348.483	Negative charged surface: 250.83	Volume: 325.625
Hydrophobic surface: 472.521	Hydrophilic surface: 126.791

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

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Ions/Tautomers related molecules: no related molecules available.