MMsINC Database Search


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MMsINC code: MMs01687000

Type: Neutral
Formula: C₁₉H₁₈FN₅O₃S

SMILES:

S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(=O)Nc2ccccc2F)cc1

InChI:

InChI=1/C19H18FN5O3S/c1-12-11-18(22-13(2)21-12)25-29(27,28)15-9-7-14(8-10-15)23-19(26)24-17-6-4-3-5-16(17)20/h3-11H,1-2H3,(H,21,22,25)(H2,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2235 kcal/mol

Physical Properties
Molecular Weight: 415.449 g/mol	logS: -4.72867	SlogP: 3.67734	Reactive groups: 0

Topological Properties
Globularity: 0.0669098	Sterimol/B1: 2.29661	Sterimol/B2: 3.32927	Sterimol/B3: 6.37843
Sterimol/B4: 6.94132	Sterimol/L: 19.6824

Surface and Volume Properties
Accessible surface: 651.374	Positive charged surface: 358.649	Negative charged surface: 292.724	Volume: 355.75
Hydrophobic surface: 484.107	Hydrophilic surface: 167.267

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.