MMsINC Database Search


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MMsINC code: MMs00226773

Type: Neutral
Formula: C₁₅H₉FN₂OS₂

SMILES:

S1\C(=C\c2cccnc2)\C(=O)N(c2cc(F)ccc2)C1=S

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.841 kcal/mol

Physical Properties
Molecular Weight: 316.38 g/mol	logS: -5.09865	SlogP: 3.6265	Reactive groups: 0

Topological Properties
Globularity: 0.0368426	Sterimol/B1: 2.20186	Sterimol/B2: 4.27837	Sterimol/B3: 4.73437
Sterimol/B4: 4.7719	Sterimol/L: 16.4077

Surface and Volume Properties
Accessible surface: 504.112	Positive charged surface: 238.949	Negative charged surface: 265.164	Volume: 266.625
Hydrophobic surface: 362.966	Hydrophilic surface: 141.146

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.