MMsINC Database Search


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MMsINC code: MMs01501500

Type: Neutral
Formula: C₂₀H₂₂ClFN₂O₄S

SMILES:

Clc1cc(C)c(OC(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C)cc1

InChI:

InChI=1/C20H22ClFN2O4S/c1-14-13-16(21)3-8-19(14)28-15(2)20(25)23-9-11-24(12-10-23)29(26,27)18-6-4-17(22)5-7-18/h3-8,13,15H,9-12H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.008 kcal/mol

Physical Properties
Molecular Weight: 440.923 g/mol	logS: -4.87553	SlogP: 3.08792	Reactive groups: 0

Topological Properties
Globularity: 0.0685306	Sterimol/B1: 2.82128	Sterimol/B2: 2.94655	Sterimol/B3: 5.58568
Sterimol/B4: 6.35756	Sterimol/L: 19.4915

Surface and Volume Properties
Accessible surface: 665.821	Positive charged surface: 344.971	Negative charged surface: 320.85	Volume: 382.25
Hydrophobic surface: 563.708	Hydrophilic surface: 102.113

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.