MMsINC Database Search


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MMsINC code: MMs00226436

Type: Neutral
Formula: C₁₈H₁₄F₂N₄O₃S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2c(F)cccc2F)cc1

InChI:

InChI=1/C18H14F2N4O3S/c1-11-9-10-21-18(22-11)24-28(26,27)13-7-5-12(6-8-13)23-17(25)16-14(19)3-2-4-15(16)20/h2-10H,1H3,(H,23,25)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7042 kcal/mol

Physical Properties
Molecular Weight: 404.397 g/mol	logS: -5.42466	SlogP: 3.11632	Reactive groups: 0

Topological Properties
Globularity: 0.083918	Sterimol/B1: 2.42637	Sterimol/B2: 2.72644	Sterimol/B3: 5.2875
Sterimol/B4: 8.33513	Sterimol/L: 17.9968

Surface and Volume Properties
Accessible surface: 625.763	Positive charged surface: 321.569	Negative charged surface: 304.194	Volume: 333
Hydrophobic surface: 479.048	Hydrophilic surface: 146.715

Pharmacophoric Properties
Hydrogen bond donors: 2	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.