MMsINC Database Search


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MMsINC code: MMs02995977

Type: Neutral
Formula: C₁₅H₁₅F₃N₄O₂S₂

SMILES:

s1c(nnc1SCC)NC(=O)CC(NC(=O)C(F)(F)F)c1ccccc1

InChI:

InChI=1/C15H15F3N4O2S2/c1-2-25-14-22-21-13(26-14)20-11(23)8-10(9-6-4-3-5-7-9)19-12(24)15(16,17)18/h3-7,10H,2,8H2,1H3,(H,19,24)(H,20,21,23)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9362 kcal/mol

Physical Properties
Molecular Weight: 404.437 g/mol	logS: -6.38091	SlogP: 3.9139	Reactive groups: 0

Topological Properties
Globularity: 0.0452309	Sterimol/B1: 3.40995	Sterimol/B2: 3.83739	Sterimol/B3: 4.78152
Sterimol/B4: 5.90762	Sterimol/L: 19.4715

Surface and Volume Properties
Accessible surface: 637.446	Positive charged surface: 294.096	Negative charged surface: 343.35	Volume: 328.5
Hydrophobic surface: 347.478	Hydrophilic surface: 289.968

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.