MMsINC Database Search


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MMsINC code: MMs03359895

Type: Neutral
Formula: C₁₆H₁₆ClFN₂O₄S

SMILES:

Clc1cccc(F)c1-c1noc(C)c1C(=O)N(C)C1CCS(=O)(=O)C1

InChI:

InChI=1/C16H16ClFN2O4S/c1-9-13(16(21)20(2)10-6-7-25(22,23)8-10)15(19-24-9)14-11(17)4-3-5-12(14)18/h3-5,10H,6-8H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8303 kcal/mol

Physical Properties
Molecular Weight: 386.831 g/mol	logS: -4.27099	SlogP: 2.70162	Reactive groups: 0

Topological Properties
Globularity: 0.16422	Sterimol/B1: 2.40933	Sterimol/B2: 3.40105	Sterimol/B3: 4.80977
Sterimol/B4: 9.61582	Sterimol/L: 13.2174

Surface and Volume Properties
Accessible surface: 555.031	Positive charged surface: 255.028	Negative charged surface: 300.003	Volume: 316.75
Hydrophobic surface: 440.62	Hydrophilic surface: 114.411

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.