MMsINC Database Search


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MMsINC code: MMs02463685

Type: Neutral
Formula: C₂₃H₁₇FN₄S₂

SMILES:

S(C(=S)n1nc(-c2ccccc2)c(N=Nc2cc(F)ccc2)c1-c1ccccc1)C

InChI:

InChI=1/C23H17FN4S2/c1-30-23(29)28-22(17-11-6-3-7-12-17)21(20(27-28)16-9-4-2-5-10-16)26-25-19-14-8-13-18(24)15-19/h2-15H,1H3/b26-25+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.07 kcal/mol

Physical Properties
Molecular Weight: 432.547 g/mol	logS: -9.3815	SlogP: 7.2676	Reactive groups: 0

Topological Properties
Globularity: 0.0543052	Sterimol/B1: 3.48588	Sterimol/B2: 3.51921	Sterimol/B3: 4.0501
Sterimol/B4: 8.88268	Sterimol/L: 15.9726

Surface and Volume Properties
Accessible surface: 672.206	Positive charged surface: 339.663	Negative charged surface: 332.544	Volume: 393.75
Hydrophobic surface: 583.135	Hydrophilic surface: 89.071

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.