MMsINC Database Search


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MMsINC code: MMs02994279

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₅S₂

SMILES:

Clc1ccc(S(=O)(=O)C(C(=O)NCCS(=O)(=O)c2ccc(Cl)cc2)C)cc1

InChI:

InChI=1/C17H17Cl2NO5S2/c1-12(27(24,25)16-8-4-14(19)5-9-16)17(21)20-10-11-26(22,23)15-6-2-13(18)3-7-15/h2-9,12H,10-11H2,1H3,(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2471 kcal/mol

Physical Properties
Molecular Weight: 450.363 g/mol	logS: -5.42896	SlogP: 2.7457	Reactive groups: 0

Topological Properties
Globularity: 0.0582159	Sterimol/B1: 2.66557	Sterimol/B2: 3.5184	Sterimol/B3: 5.1276
Sterimol/B4: 5.60976	Sterimol/L: 21.4704

Surface and Volume Properties
Accessible surface: 668.508	Positive charged surface: 267.293	Negative charged surface: 401.215	Volume: 360
Hydrophobic surface: 505.922	Hydrophilic surface: 162.586

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.