MMsINC Database Search


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MMsINC code: MMs01668358

Type: Neutral
Formula: C₁₆H₁₂FNO₃S

SMILES:

s1c2c(nc1COC(=O)c1cc(F)c(OC)cc1)cccc2

InChI:

InChI=1/C16H12FNO3S/c1-20-13-7-6-10(8-11(13)17)16(19)21-9-15-18-12-4-2-3-5-14(12)22-15/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3779 kcal/mol

Physical Properties
Molecular Weight: 317.34 g/mol	logS: -4.3968	SlogP: 4.0674	Reactive groups: 0

Topological Properties
Globularity: 0.0369446	Sterimol/B1: 3.19002	Sterimol/B2: 3.90901	Sterimol/B3: 3.91998
Sterimol/B4: 5.67338	Sterimol/L: 18.1262

Surface and Volume Properties
Accessible surface: 556.149	Positive charged surface: 312.572	Negative charged surface: 243.576	Volume: 278.375
Hydrophobic surface: 481.772	Hydrophilic surface: 74.377

Pharmacophoric Properties
Hydrogen bond donors: 0	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.