MMsINC Database Search


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MMsINC code: MMs00350394

Type: Neutral
Formula: C₁₆H₁₁FN₂O₃S

SMILES:

S(CC(O)=O)C1=Nc2c(cccc2)C(=O)N1c1ccc(F)cc1

InChI:

InChI=1/C16H11FN2O3S/c17-10-5-7-11(8-6-10)19-15(22)12-3-1-2-4-13(12)18-16(19)23-9-14(20)21/h1-8H,9H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3718 kcal/mol

Physical Properties
Molecular Weight: 330.339 g/mol	logS: -5.24798	SlogP: 3.2914	Reactive groups: 0

Topological Properties
Globularity: 0.0847417	Sterimol/B1: 3.02817	Sterimol/B2: 3.62239	Sterimol/B3: 3.62265
Sterimol/B4: 9.41423	Sterimol/L: 14.2702

Surface and Volume Properties
Accessible surface: 531.209	Positive charged surface: 281.436	Negative charged surface: 249.773	Volume: 279
Hydrophobic surface: 375.9	Hydrophilic surface: 155.309

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00350395
ASINEX-ZINC04539030