MMsINC Database Search


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MMsINC code: MMs01613118

Type: Neutral
Formula: C₁₈H₂₅ClN₂O₃S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCCC1)C(=O)NC1CCCCCC1

InChI:

InChI=1/C18H25ClN2O3S/c19-16-10-9-14(18(22)20-15-7-3-1-2-4-8-15)13-17(16)25(23,24)21-11-5-6-12-21/h9-10,13,15H,1-8,11-12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2123 kcal/mol

Physical Properties
Molecular Weight: 384.928 g/mol	logS: -4.7176	SlogP: 3.5771	Reactive groups: 0

Topological Properties
Globularity: 0.0739211	Sterimol/B1: 3.04962	Sterimol/B2: 3.9418	Sterimol/B3: 4.54567
Sterimol/B4: 6.07153	Sterimol/L: 17.957

Surface and Volume Properties
Accessible surface: 610.768	Positive charged surface: 390.255	Negative charged surface: 220.514	Volume: 347.125
Hydrophobic surface: 523.848	Hydrophilic surface: 86.92

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.