MMsINC Database Search


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MMsINC code: MMs00233078

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₄S

SMILES:

Clc1cc(ccc1)C(=O)Nc1ccc(S(=O)(=O)NCc2occc2)cc1

InChI:

InChI=1/C18H15ClN2O4S/c19-14-4-1-3-13(11-14)18(22)21-15-6-8-17(9-7-15)26(23,24)20-12-16-5-2-10-25-16/h1-11,20H,12H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.689 kcal/mol

Physical Properties
Molecular Weight: 390.847 g/mol	logS: -5.44661	SlogP: 3.9302	Reactive groups: 0

Topological Properties
Globularity: 0.049755	Sterimol/B1: 2.66822	Sterimol/B2: 4.75931	Sterimol/B3: 5.05188
Sterimol/B4: 5.46566	Sterimol/L: 20.0135

Surface and Volume Properties
Accessible surface: 631.094	Positive charged surface: 269.437	Negative charged surface: 361.657	Volume: 334.375
Hydrophobic surface: 494.405	Hydrophilic surface: 136.689

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.