MMsINC Database Search


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MMsINC code: MMs00131536

Type: Neutral
Formula: C₁₄H₈FNO₂S

SMILES:

s1cccc1-c1nc2c(cc(F)cc2)c(c1)C(O)=O

InChI:

InChI=1/C14H8FNO2S/c15-8-3-4-11-9(6-8)10(14(17)18)7-12(16-11)13-2-1-5-19-13/h1-7H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0585 kcal/mol

Physical Properties
Molecular Weight: 273.287 g/mol	logS: -4.25553	SlogP: 3.8006	Reactive groups: 0

Topological Properties
Globularity: 0.000123061	Sterimol/B1: 2.17079	Sterimol/B2: 2.19921	Sterimol/B3: 3.86485
Sterimol/B4: 6.84803	Sterimol/L: 14.0974

Surface and Volume Properties
Accessible surface: 457.35	Positive charged surface: 201.415	Negative charged surface: 250.4	Volume: 234.125
Hydrophobic surface: 348.447	Hydrophilic surface: 108.903

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00131537
ASINEX-ZINC00416409