MMsINC Database Search


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MMsINC code: MMs02162223

Type: Neutral
Formula: C₁₅H₁₆F₃N₅O₃S

SMILES:

S(=O)(=O)(NC(=O)NCCNc1nc(ccn1)C(F)(F)F)c1ccc(cc1)C

InChI:

InChI=1/C15H16F3N5O3S/c1-10-2-4-11(5-3-10)27(25,26)23-14(24)21-9-8-20-13-19-7-6-12(22-13)15(16,17)18/h2-7H,8-9H2,1H3,(H,19,20,22)(H2,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.9186 kcal/mol

Physical Properties
Molecular Weight: 403.385 g/mol	logS: -4.43007	SlogP: 2.21532	Reactive groups: 0

Topological Properties
Globularity: 0.0487364	Sterimol/B1: 2.28692	Sterimol/B2: 3.00895	Sterimol/B3: 4.68604
Sterimol/B4: 8.12064	Sterimol/L: 19.1909

Surface and Volume Properties
Accessible surface: 641.563	Positive charged surface: 346.366	Negative charged surface: 295.197	Volume: 321.125
Hydrophobic surface: 359.318	Hydrophilic surface: 282.245

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.