MMsINC Database Search


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MMsINC code: MMs00861524

Type: Neutral
Formula: C₂₀H₁₈ClFN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N(Cc2ccccc2F)CC(=O)NCc2occc2)cc1

InChI:

InChI=1/C20H18ClFN2O4S/c21-16-7-9-18(10-8-16)29(26,27)24(13-15-4-1-2-6-19(15)22)14-20(25)23-12-17-5-3-11-28-17/h1-11H,12-14H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.442 kcal/mol

Physical Properties
Molecular Weight: 436.891 g/mol	logS: -5.78765	SlogP: 4.1122	Reactive groups: 0

Topological Properties
Globularity: 0.0642934	Sterimol/B1: 2.24797	Sterimol/B2: 3.14913	Sterimol/B3: 4.25544
Sterimol/B4: 10.2485	Sterimol/L: 17.461

Surface and Volume Properties
Accessible surface: 656.774	Positive charged surface: 313.432	Negative charged surface: 343.342	Volume: 370
Hydrophobic surface: 560.073	Hydrophilic surface: 96.701

Pharmacophoric Properties
Hydrogen bond donors: 1	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.