MMsINC Database Search


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MMsINC code: MMs01314281

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₄S₂

SMILES:

Clc1ccc(NS(=O)(=O)c2cc3nc(SCC(=O)C)oc3cc2)cc1

InChI:

InChI=1/C16H13ClN2O4S2/c1-10(20)9-24-16-18-14-8-13(6-7-15(14)23-16)25(21,22)19-12-4-2-11(17)3-5-12/h2-8,19H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2091 kcal/mol

Physical Properties
Molecular Weight: 396.875 g/mol	logS: -6.37287	SlogP: 3.9631	Reactive groups: 1

Topological Properties
Globularity: 0.0617119	Sterimol/B1: 3.15162	Sterimol/B2: 4.214	Sterimol/B3: 5.83809
Sterimol/B4: 6.15691	Sterimol/L: 16.6397

Surface and Volume Properties
Accessible surface: 606.619	Positive charged surface: 282.13	Negative charged surface: 324.49	Volume: 319.25
Hydrophobic surface: 406.114	Hydrophilic surface: 200.505

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.