MMsINC Database Search


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MMsINC code: MMs03139785

Type: Neutral
Formula: C₁₆H₁₈FNO₂S

SMILES:

S(=O)(=O)(NC(CCc1ccccc1)C)c1ccc(F)cc1

InChI:

InChI=1/C16H18FNO2S/c1-13(7-8-14-5-3-2-4-6-14)18-21(19,20)16-11-9-15(17)10-12-16/h2-6,9-13,18H,7-8H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1826 kcal/mol

Physical Properties
Molecular Weight: 307.389 g/mol	logS: -3.87619	SlogP: 3.12527	Reactive groups: 0

Topological Properties
Globularity: 0.0620378	Sterimol/B1: 2.32677	Sterimol/B2: 3.01065	Sterimol/B3: 5.28487
Sterimol/B4: 5.65096	Sterimol/L: 17.0823

Surface and Volume Properties
Accessible surface: 535.297	Positive charged surface: 278.788	Negative charged surface: 256.509	Volume: 286
Hydrophobic surface: 447.784	Hydrophilic surface: 87.513

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.