MMsINC Database Search


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MMsINC code: MMs01765124

Type: Neutral
Formula: C₁₅H₉FN₂OS₂

SMILES:

S1\C(=C/c2ncccc2)\C(=O)N(c2ccc(F)cc2)C1=S

InChI:

InChI=1/C15H9FN2OS2/c16-10-4-6-12(7-5-10)18-14(19)13(21-15(18)20)9-11-3-1-2-8-17-11/h1-9H/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.836 kcal/mol

Physical Properties
Molecular Weight: 316.38 g/mol	logS: -5.25157	SlogP: 3.6265	Reactive groups: 0

Topological Properties
Globularity: 0.0474285	Sterimol/B1: 3.11834	Sterimol/B2: 3.62036	Sterimol/B3: 3.62479
Sterimol/B4: 6.16396	Sterimol/L: 16.596

Surface and Volume Properties
Accessible surface: 514.255	Positive charged surface: 237.826	Negative charged surface: 276.429	Volume: 269.5
Hydrophobic surface: 377.324	Hydrophilic surface: 136.931

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.