MMsINC Database Search


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MMsINC code: MMs00187888

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂O₄S

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9668 kcal/mol

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

Topological Properties
Globularity: 0.0457228	Sterimol/B1: 3.83413	Sterimol/B2: 3.86515	Sterimol/B3: 3.86727
Sterimol/B4: 4.76751	Sterimol/L: 19.2644

Surface and Volume Properties
Accessible surface: 619.657	Positive charged surface: 314.539	Negative charged surface: 305.118	Volume: 339
Hydrophobic surface: 526.271	Hydrophilic surface: 93.386

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.