MMsINC Database Search


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MMsINC code: MMs02921705

Type: Neutral
Formula: C₁₆H₁₈FNO₂S

SMILES:

S(=O)(=O)(NCCCCc1ccccc1)c1ccc(F)cc1

InChI:

InChI=1/C16H18FNO2S/c17-15-9-11-16(12-10-15)21(19,20)18-13-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-12,18H,4-5,8,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7667 kcal/mol

Physical Properties
Molecular Weight: 307.389 g/mol	logS: -4.0642	SlogP: 3.12687	Reactive groups: 0

Topological Properties
Globularity: 0.0727246	Sterimol/B1: 3.49058	Sterimol/B2: 3.5089	Sterimol/B3: 3.85587
Sterimol/B4: 6.04554	Sterimol/L: 16.0698

Surface and Volume Properties
Accessible surface: 559.144	Positive charged surface: 300.887	Negative charged surface: 258.257	Volume: 287.75
Hydrophobic surface: 477.111	Hydrophilic surface: 82.033

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