MMsINC Database Search


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MMsINC code: MMs00160561

Type: Neutral
Formula: C₁₉H₂₀ClFN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N(Cc2ccccc2F)CC(=O)N2CCOCC2)cc1

InChI:

InChI=1/C19H20ClFN2O4S/c20-16-5-7-17(8-6-16)28(25,26)23(13-15-3-1-2-4-18(15)21)14-19(24)22-9-11-27-12-10-22/h1-8H,9-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2832 kcal/mol

Physical Properties
Molecular Weight: 426.896 g/mol	logS: -4.45367	SlogP: 2.7952	Reactive groups: 0

Topological Properties
Globularity: 0.0975494	Sterimol/B1: 2.27215	Sterimol/B2: 3.14051	Sterimol/B3: 4.28036
Sterimol/B4: 10.5546	Sterimol/L: 15.7922

Surface and Volume Properties
Accessible surface: 620.443	Positive charged surface: 358.146	Negative charged surface: 262.297	Volume: 361.625
Hydrophobic surface: 549.225	Hydrophilic surface: 71.218

Pharmacophoric Properties
Hydrogen bond donors: 0	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.