MMsINC Database Search


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MMsINC code: MMs00168062

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CC(CCC2)C(=O)Nc2ccccc2)cc1

InChI:

InChI=1/C18H19ClN2O3S/c19-15-8-10-17(11-9-15)25(23,24)21-12-4-5-14(13-21)18(22)20-16-6-2-1-3-7-16/h1-3,6-11,14H,4-5,12-13H2,(H,20,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4294 kcal/mol

Physical Properties
Molecular Weight: 378.88 g/mol	logS: -4.33802	SlogP: 3.3794	Reactive groups: 0

Topological Properties
Globularity: 0.122498	Sterimol/B1: 4.48217	Sterimol/B2: 4.60104	Sterimol/B3: 4.88916
Sterimol/B4: 5.98809	Sterimol/L: 16.0305

Surface and Volume Properties
Accessible surface: 597.388	Positive charged surface: 308.587	Negative charged surface: 288.802	Volume: 334.25
Hydrophobic surface: 508.2	Hydrophilic surface: 89.188

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.