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MMsINC code: MMs01063731

Type: Neutral
Formula: C₁₈H₁₇FN₂O₂S

SMILES:

S(=O)(=O)(Nc1ccccc1F)c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C18H17FN2O2S/c19-15-6-2-4-8-18(15)21-24(22,23)12-9-10-17-14(11-12)13-5-1-3-7-16(13)20-17/h2,4,6,8-11,20-21H,1,3,5,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7885 kcal/mol

Physical Properties
Molecular Weight: 344.41 g/mol	logS: -4.72041	SlogP: 3.98654	Reactive groups: 0

Topological Properties
Globularity: 0.143603	Sterimol/B1: 2.87503	Sterimol/B2: 3.95237	Sterimol/B3: 4.67613
Sterimol/B4: 7.9929	Sterimol/L: 13.0627

Surface and Volume Properties
Accessible surface: 542.198	Positive charged surface: 319.765	Negative charged surface: 217.891	Volume: 304.375
Hydrophobic surface: 433.887	Hydrophilic surface: 108.311

Pharmacophoric Properties
Hydrogen bond donors: 2	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.