MMsINC Database Search


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MMsINC code: MMs00983078

Type: Neutral
Formula: C₁₉H₁₄FNO₂S

SMILES:

s1c2-c3c(OCc2cc1C(=O)Nc1ccccc1F)cccc3C

InChI:

InChI=1/C19H14FNO2S/c1-11-5-4-8-15-17(11)18-12(10-23-15)9-16(24-18)19(22)21-14-7-3-2-6-13(14)20/h2-9H,10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.241 kcal/mol

Physical Properties
Molecular Weight: 339.39 g/mol	logS: -6.4984	SlogP: 5.27372	Reactive groups: 0

Topological Properties
Globularity: 0.0175889	Sterimol/B1: 2.1706	Sterimol/B2: 2.21117	Sterimol/B3: 3.32173
Sterimol/B4: 7.51936	Sterimol/L: 17.9592

Surface and Volume Properties
Accessible surface: 554.73	Positive charged surface: 297.391	Negative charged surface: 257.339	Volume: 301.5
Hydrophobic surface: 491.645	Hydrophilic surface: 63.085

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.