MMsINC Database Search


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MMsINC code: MMs00172384

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1

InChI:

InChI=1/C17H17ClN2O4S/c18-16-7-6-14(25(22,23)20-8-10-24-11-9-20)12-15(16)17(21)19-13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2406 kcal/mol

Physical Properties
Molecular Weight: 380.852 g/mol	logS: -4.2942	SlogP: 2.6132	Reactive groups: 0

Topological Properties
Globularity: 0.0634938	Sterimol/B1: 3.21289	Sterimol/B2: 3.7069	Sterimol/B3: 4.36845
Sterimol/B4: 7.6318	Sterimol/L: 16.7447

Surface and Volume Properties
Accessible surface: 587.732	Positive charged surface: 335.432	Negative charged surface: 252.3	Volume: 325.125
Hydrophobic surface: 492.861	Hydrophilic surface: 94.871

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.