MMsINC Database Search


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MMsINC code: MMs02799643

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃S₂

SMILES:

Clc1ccc(S(=O)(=O)N2CC(CCC2)C(=O)NCc2sccc2)cc1

InChI:

InChI=1/C17H19ClN2O3S2/c18-14-5-7-16(8-6-14)25(22,23)20-9-1-3-13(12-20)17(21)19-11-15-4-2-10-24-15/h2,4-8,10,13H,1,3,9,11-12H2,(H,19,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3873 kcal/mol

Physical Properties
Molecular Weight: 398.935 g/mol	logS: -4.08873	SlogP: 3.385	Reactive groups: 0

Topological Properties
Globularity: 0.0462856	Sterimol/B1: 3.56463	Sterimol/B2: 4.3541	Sterimol/B3: 4.42044
Sterimol/B4: 5.31126	Sterimol/L: 19.8847

Surface and Volume Properties
Accessible surface: 630.51	Positive charged surface: 310.298	Negative charged surface: 320.212	Volume: 344.125
Hydrophobic surface: 534.058	Hydrophilic surface: 96.452

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.