MMsINC Database Search


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MMsINC code: MMs00903261

Type: Neutral
Formula: C₂₀H₂₃FN₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1F)C(=O)Nc1ccc(cc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0057 kcal/mol

Physical Properties
Molecular Weight: 406.478 g/mol	logS: -5.35925	SlogP: 3.2223	Reactive groups: 0

Topological Properties
Globularity: 0.0350096	Sterimol/B1: 3.72813	Sterimol/B2: 3.76266	Sterimol/B3: 4.95648
Sterimol/B4: 5.00765	Sterimol/L: 20.5477

Surface and Volume Properties
Accessible surface: 655.57	Positive charged surface: 415.776	Negative charged surface: 239.794	Volume: 366.125
Hydrophobic surface: 512.754	Hydrophilic surface: 142.816

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.