MMsINC Database Search


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MMsINC code: MMs00168180

Type: Neutral
Formula: C₁₆H₂₃ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CCC(CC2)C(=O)NCC(C)C)cc1

InChI:

InChI=1/C16H23ClN2O3S/c1-12(2)11-18-16(20)13-7-9-19(10-8-13)23(21,22)15-5-3-14(17)4-6-15/h3-6,12-13H,7-11H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6295 kcal/mol

Physical Properties
Molecular Weight: 358.89 g/mol	logS: -3.24491	SlogP: 2.5129	Reactive groups: 0

Topological Properties
Globularity: 0.0426265	Sterimol/B1: 3.53328	Sterimol/B2: 4.2717	Sterimol/B3: 4.51361
Sterimol/B4: 4.62065	Sterimol/L: 19.2818

Surface and Volume Properties
Accessible surface: 603.202	Positive charged surface: 352.246	Negative charged surface: 250.956	Volume: 326.5
Hydrophobic surface: 473.519	Hydrophilic surface: 129.683

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.