MMsINC Database Search


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MMsINC code: MMs00847806

Type: Neutral
Formula: C₁₇H₁₈FNO₂S

SMILES:

S(Cc1ccc(F)cc1)CC(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C17H18FNO2S/c1-21-16-8-4-13(5-9-16)10-19-17(20)12-22-11-14-2-6-15(18)7-3-14/h2-9H,10-12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8641 kcal/mol

Physical Properties
Molecular Weight: 319.4 g/mol	logS: -4.63615	SlogP: 3.9167	Reactive groups: 0

Topological Properties
Globularity: 0.0296572	Sterimol/B1: 2.47033	Sterimol/B2: 2.74537	Sterimol/B3: 4.52758
Sterimol/B4: 5.07913	Sterimol/L: 21.2028

Surface and Volume Properties
Accessible surface: 602.042	Positive charged surface: 377.526	Negative charged surface: 224.516	Volume: 303.25
Hydrophobic surface: 506.22	Hydrophilic surface: 95.822

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.