MMsINC Database Search


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MMsINC code: MMs00903366

Type: Neutral
Formula: C₂₀H₂₃FN₂O₄S

SMILES:

S(=O)(=O)(NC1CCCC1)c1cc(C(=O)Nc2ccc(OCC)cc2)c(F)cc1

InChI:

InChI=1/C20H23FN2O4S/c1-2-27-16-9-7-14(8-10-16)22-20(24)18-13-17(11-12-19(18)21)28(25,26)23-15-5-3-4-6-15/h7-13,15,23H,2-6H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8833 kcal/mol

Physical Properties
Molecular Weight: 406.478 g/mol	logS: -4.82134	SlogP: 3.6976	Reactive groups: 0

Topological Properties
Globularity: 0.062668	Sterimol/B1: 3.08471	Sterimol/B2: 3.62353	Sterimol/B3: 5.26202
Sterimol/B4: 6.70624	Sterimol/L: 20.3788

Surface and Volume Properties
Accessible surface: 675.852	Positive charged surface: 411.288	Negative charged surface: 264.565	Volume: 364.75
Hydrophobic surface: 536.757	Hydrophilic surface: 139.095

Pharmacophoric Properties
Hydrogen bond donors: 2	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.