MMsINC Database Search


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MMsINC code: MMs01448875

Type: Neutral
Formula: C₁₈H₁₆FNO₃S

SMILES:

S(=O)(=O)(NCCOc1ccccc1F)c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H16FNO3S/c19-17-7-3-4-8-18(17)23-12-11-20-24(21,22)16-10-9-14-5-1-2-6-15(14)13-16/h1-10,13,20H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.168 kcal/mol

Physical Properties
Molecular Weight: 345.394 g/mol	logS: -5.24044	SlogP: 3.3362	Reactive groups: 0

Topological Properties
Globularity: 0.0766106	Sterimol/B1: 2.91434	Sterimol/B2: 3.17959	Sterimol/B3: 5.77174
Sterimol/B4: 6.98846	Sterimol/L: 17.0394

Surface and Volume Properties
Accessible surface: 587.636	Positive charged surface: 294.438	Negative charged surface: 282.126	Volume: 307.125
Hydrophobic surface: 506.714	Hydrophilic surface: 80.922

Pharmacophoric Properties
Hydrogen bond donors: 1	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.