MMsINC Database Search


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MMsINC code: MMs01242122

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂O₄S

SMILES:

Clc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(Cl)c1

InChI:

InChI=1/C17H16Cl2N2O4S/c18-13-9-14(19)11-15(10-13)20-17(22)12-1-3-16(4-2-12)26(23,24)21-5-7-25-8-6-21/h1-4,9-11H,5-8H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3183 kcal/mol

Physical Properties
Molecular Weight: 415.297 g/mol	logS: -5.02849	SlogP: 3.2666	Reactive groups: 0

Topological Properties
Globularity: 0.0441684	Sterimol/B1: 2.54456	Sterimol/B2: 3.79409	Sterimol/B3: 4.12816
Sterimol/B4: 6.87139	Sterimol/L: 18.0015

Surface and Volume Properties
Accessible surface: 622.304	Positive charged surface: 305.234	Negative charged surface: 317.07	Volume: 340
Hydrophobic surface: 520.386	Hydrophilic surface: 101.918

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.