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MMsINC code: MMs00387747

Type: Neutral
Formula: C₁₇H₂₅ClN₂O₃S

SMILES:

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

InChI:

InChI=1/C17H25ClN2O3S/c1-3-4-9-19-17(21)14-6-5-10-20(12-14)24(22,23)15-8-7-13(2)16(18)11-15/h7-8,11,14H,3-6,9-10,12H2,1-2H3,(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7609 kcal/mol

Physical Properties
Molecular Weight: 372.917 g/mol	logS: -3.71883	SlogP: 2.96542	Reactive groups: 0

Topological Properties
Globularity: 0.0376622	Sterimol/B1: 3.09347	Sterimol/B2: 3.80256	Sterimol/B3: 4.61612
Sterimol/B4: 5.86005	Sterimol/L: 19.9963

Surface and Volume Properties
Accessible surface: 634.88	Positive charged surface: 388.098	Negative charged surface: 246.782	Volume: 343.5
Hydrophobic surface: 520.054	Hydrophilic surface: 114.826

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.