MMsINC Database Search


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MMsINC code: MMs00247608

Type: Neutral
Formula: C₁₇H₂₅ClN₂O₃S

SMILES:

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

InChI:

InChI=1/C17H25ClN2O3S/c1-12(2)10-19-17(21)14-5-4-8-20(11-14)24(22,23)15-7-6-13(3)16(18)9-15/h6-7,9,12,14H,4-5,8,10-11H2,1-3H3,(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0845 kcal/mol

Physical Properties
Molecular Weight: 372.917 g/mol	logS: -3.40538	SlogP: 2.82132	Reactive groups: 0

Topological Properties
Globularity: 0.110159	Sterimol/B1: 2.19	Sterimol/B2: 3.78566	Sterimol/B3: 4.90242
Sterimol/B4: 9.05962	Sterimol/L: 16.1753

Surface and Volume Properties
Accessible surface: 614.87	Positive charged surface: 367.266	Negative charged surface: 247.604	Volume: 344.625
Hydrophobic surface: 485.971	Hydrophilic surface: 128.899

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.