MMsINC Database Search


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MMsINC code: MMs03358080

Type: Neutral
Formula: C₁₈H₁₄FNO₄S

SMILES:

S1\C(=C\c2cc(OC)c(OCc3ccc(F)cc3)cc2)\C(=O)NC1=O

InChI:

InChI=1/C18H14FNO4S/c1-23-15-8-12(9-16-17(21)20-18(22)25-16)4-7-14(15)24-10-11-2-5-13(19)6-3-11/h2-9H,10H2,1H3,(H,20,21,22)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7257 kcal/mol

Physical Properties
Molecular Weight: 359.377 g/mol	logS: -5.2543	SlogP: 4.0036	Reactive groups: 0

Topological Properties
Globularity: 0.056947	Sterimol/B1: 2.25626	Sterimol/B2: 3.07549	Sterimol/B3: 4.32776
Sterimol/B4: 8.31095	Sterimol/L: 18.6162

Surface and Volume Properties
Accessible surface: 593.392	Positive charged surface: 326.066	Negative charged surface: 267.326	Volume: 309.375
Hydrophobic surface: 413.996	Hydrophilic surface: 179.396

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.