MMsINC Database Search


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MMsINC code: MMs00185767

Type: Neutral
Formula: C₁₇H₁₆ClFN₂O₄S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCOCC1)C(=O)Nc1cc(F)ccc1

InChI:

InChI=1/C17H16ClFN2O4S/c18-15-5-4-12(17(22)20-14-3-1-2-13(19)11-14)10-16(15)26(23,24)21-6-8-25-9-7-21/h1-5,10-11H,6-9H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3691 kcal/mol

Physical Properties
Molecular Weight: 398.842 g/mol	logS: -4.58918	SlogP: 2.7523	Reactive groups: 0

Topological Properties
Globularity: 0.0293851	Sterimol/B1: 3.07541	Sterimol/B2: 4.04951	Sterimol/B3: 4.88262
Sterimol/B4: 5.00185	Sterimol/L: 18.0143

Surface and Volume Properties
Accessible surface: 585.778	Positive charged surface: 319.996	Negative charged surface: 265.782	Volume: 327.125
Hydrophobic surface: 483.947	Hydrophilic surface: 101.831

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.