MMsINC Database Search


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MMsINC code: MMs01456191

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₅S₃

SMILES:

Clc1ccc(S(=O)(=O)N(C)C)cc1C(=O)N1CCN(S(=O)(=O)c2sccc2)CC1

InChI:

InChI=1/C17H20ClN3O5S3/c1-19(2)28(23,24)13-5-6-15(18)14(12-13)17(22)20-7-9-21(10-8-20)29(25,26)16-4-3-11-27-16/h3-6,11-12H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.105 kcal/mol

Physical Properties
Molecular Weight: 478.014 g/mol	logS: -3.89462	SlogP: 1.7985	Reactive groups: 0

Topological Properties
Globularity: 0.119689	Sterimol/B1: 2.60821	Sterimol/B2: 3.89621	Sterimol/B3: 5.64292
Sterimol/B4: 7.90897	Sterimol/L: 18.6165

Surface and Volume Properties
Accessible surface: 669.855	Positive charged surface: 363.033	Negative charged surface: 306.822	Volume: 385.25
Hydrophobic surface: 533.47	Hydrophilic surface: 136.385

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.