MMsINC Database Search


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MMsINC code: MMs02037152

Type: Neutral
Formula: C₁₆H₁₂FN₃OS₂

SMILES:

s1cc(nc1NC(=O)CSc1ccc(F)cc1)-c1cccnc1

InChI:

InChI=1/C16H12FN3OS2/c17-12-3-5-13(6-4-12)22-10-15(21)20-16-19-14(9-23-16)11-2-1-7-18-8-11/h1-9H,10H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.661 kcal/mol

Physical Properties
Molecular Weight: 345.422 g/mol	logS: -5.3061	SlogP: 4.075	Reactive groups: 0

Topological Properties
Globularity: 0.00161687	Sterimol/B1: 2.37436	Sterimol/B2: 2.37574	Sterimol/B3: 2.55301
Sterimol/B4: 6.33561	Sterimol/L: 20.0964

Surface and Volume Properties
Accessible surface: 576.905	Positive charged surface: 308.457	Negative charged surface: 268.448	Volume: 298.625
Hydrophobic surface: 458.776	Hydrophilic surface: 118.129

Pharmacophoric Properties
Hydrogen bond donors: 1	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.