MMsINC Database Search


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MMsINC code: MMs03905005

Type: Neutral
Formula: C₁₆H₁₈FNO₂S

SMILES:

S(=O)(=O)(NC(CCc1ccccc1)C)c1cc(F)ccc1

InChI:

InChI=1/C16H18FNO2S/c1-13(10-11-14-6-3-2-4-7-14)18-21(19,20)16-9-5-8-15(17)12-16/h2-9,12-13,18H,10-11H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3147 kcal/mol

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

Topological Properties
Globularity: 0.203509	Sterimol/B1: 2.11724	Sterimol/B2: 3.42908	Sterimol/B3: 5.10293
Sterimol/B4: 8.87345	Sterimol/L: 13.0414

Surface and Volume Properties
Accessible surface: 526.225	Positive charged surface: 273.633	Negative charged surface: 252.592	Volume: 286.25
Hydrophobic surface: 433.07	Hydrophilic surface: 93.155

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.