MMsINC Database Search


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MMsINC code: MMs02162222

Type: Neutral
Formula: C₁₅H₁₃F₆N₅S

SMILES:

S=C(Nc1cc(ccc1)C(F)(F)F)NCCNc1nc(ccn1)C(F)(F)F

InChI:

InChI=1/C15H13F6N5S/c16-14(17,18)9-2-1-3-10(8-9)25-13(27)24-7-6-23-12-22-5-4-11(26-12)15(19,20)21/h1-5,8H,6-7H2,(H,22,23,26)(H2,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9479 kcal/mol

Physical Properties
Molecular Weight: 409.358 g/mol	logS: -6.00625	SlogP: 4.5357	Reactive groups: 0

Topological Properties
Globularity: 0.0189591	Sterimol/B1: 2.57358	Sterimol/B2: 2.89539	Sterimol/B3: 4.15973
Sterimol/B4: 5.97232	Sterimol/L: 19.5793

Surface and Volume Properties
Accessible surface: 622.406	Positive charged surface: 288.532	Negative charged surface: 333.874	Volume: 314.75
Hydrophobic surface: 277.352	Hydrophilic surface: 345.054

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