MMsINC Database Search


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MMsINC code: MMs01369883

Type: Neutral
Formula: C₁₆H₁₃FN₂OS

SMILES:

S(CC(=O)c1ccccc1F)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C16H13FN2OS/c1-10-6-7-13-14(8-10)19-16(18-13)21-9-15(20)11-4-2-3-5-12(11)17/h2-8H,9H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.396 kcal/mol

Physical Properties
Molecular Weight: 300.357 g/mol	logS: -6.29587	SlogP: 3.98542	Reactive groups: 0

Topological Properties
Globularity: 0.00468562	Sterimol/B1: 2.33269	Sterimol/B2: 2.37911	Sterimol/B3: 2.51227
Sterimol/B4: 6.79926	Sterimol/L: 16.9703

Surface and Volume Properties
Accessible surface: 539.599	Positive charged surface: 288.842	Negative charged surface: 250.757	Volume: 274.5
Hydrophobic surface: 421.07	Hydrophilic surface: 118.529

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.