MMsINC Database Search


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MMsINC code: MMs01980274

Type: Neutral
Formula: C₁₇H₁₅FN₄O₃S₂

SMILES:

s1c(nnc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2F)cc1)CC

InChI:

InChI=1/C17H15FN4O3S2/c1-2-15-20-21-17(26-15)22-27(24,25)12-9-7-11(8-10-12)19-16(23)13-5-3-4-6-14(13)18/h3-10H,2H2,1H3,(H,19,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3743 kcal/mol

Physical Properties
Molecular Weight: 406.462 g/mol	logS: -5.44396	SlogP: 3.29267	Reactive groups: 0

Topological Properties
Globularity: 0.0300519	Sterimol/B1: 2.69186	Sterimol/B2: 3.50838	Sterimol/B3: 3.77497
Sterimol/B4: 8.51085	Sterimol/L: 18.9271

Surface and Volume Properties
Accessible surface: 638.555	Positive charged surface: 320.55	Negative charged surface: 318.005	Volume: 336.25
Hydrophobic surface: 462.946	Hydrophilic surface: 175.609

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.