MMsINC Database Search


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MMsINC code: MMs00904234

Type: Neutral
Formula: C₂₀H₂₅FN₂O₃S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C(=O)NCCCCCC)c1ccc(F)cc1

InChI:

InChI=1/C20H25FN2O3S/c1-2-3-4-5-14-22-20(24)17-8-6-16(7-9-17)15-23-27(25,26)19-12-10-18(21)11-13-19/h6-13,23H,2-5,14-15H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5159 kcal/mol

Physical Properties
Molecular Weight: 392.495 g/mol	logS: -5.50651	SlogP: 3.8807	Reactive groups: 0

Topological Properties
Globularity: 0.0226103	Sterimol/B1: 3.45319	Sterimol/B2: 3.9546	Sterimol/B3: 4.3289
Sterimol/B4: 5.69623	Sterimol/L: 23.9707

Surface and Volume Properties
Accessible surface: 705.114	Positive charged surface: 421.367	Negative charged surface: 283.748	Volume: 368.875
Hydrophobic surface: 551.813	Hydrophilic surface: 153.301

Pharmacophoric Properties
Hydrogen bond donors: 2	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.