MMsINC Database Search


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MMsINC code: MMs01681547

Type: Neutral
Formula: C₂₀H₂₃FN₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(NC(=O)Cc2cc(C)c(cc2)C)ccc1F

InChI:

InChI=1/C20H23FN2O4S/c1-14-3-4-16(11-15(14)2)12-20(24)22-17-5-6-18(21)19(13-17)28(25,26)23-7-9-27-10-8-23/h3-6,11,13H,7-10,12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8293 kcal/mol

Physical Properties
Molecular Weight: 406.478 g/mol	logS: -4.8642	SlogP: 2.64461	Reactive groups: 0

Topological Properties
Globularity: 0.0651252	Sterimol/B1: 2.39343	Sterimol/B2: 3.22683	Sterimol/B3: 5.45811
Sterimol/B4: 5.81378	Sterimol/L: 18.9775

Surface and Volume Properties
Accessible surface: 665.427	Positive charged surface: 428.259	Negative charged surface: 237.168	Volume: 366.5
Hydrophobic surface: 560.778	Hydrophilic surface: 104.649

Pharmacophoric Properties
Hydrogen bond donors: 1	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.