MMsINC Database Search


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MMsINC code: MMs01520422

Type: Neutral
Formula: C₁₆H₁₆FNOS

SMILES:

S(CC(=O)Nc1cc(C)c(cc1)C)c1ccc(F)cc1

InChI:

InChI=1/C16H16FNOS/c1-11-3-6-14(9-12(11)2)18-16(19)10-20-15-7-4-13(17)5-8-15/h3-9H,10H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.501 kcal/mol

Physical Properties
Molecular Weight: 289.374 g/mol	logS: -5.64553	SlogP: 4.17334	Reactive groups: 0

Topological Properties
Globularity: 0.0145419	Sterimol/B1: 2.49226	Sterimol/B2: 2.80174	Sterimol/B3: 2.9644
Sterimol/B4: 4.97178	Sterimol/L: 17.8443

Surface and Volume Properties
Accessible surface: 538.259	Positive charged surface: 287.393	Negative charged surface: 250.866	Volume: 275.375
Hydrophobic surface: 461.246	Hydrophilic surface: 77.013

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