MMsINC Database Search


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MMsINC code: MMs02149781

Type: Neutral
Formula: C₁₆H₁₇F₃N₄O₂S

SMILES:

S(=O)(=O)(N1CCCN(CC1)c1nc(ccn1)C(F)(F)F)c1ccccc1

InChI:

InChI=1/C16H17F3N4O2S/c17-16(18,19)14-7-8-20-15(21-14)22-9-4-10-23(12-11-22)26(24,25)13-5-2-1-3-6-13/h1-3,5-8H,4,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.686 kcal/mol

Physical Properties
Molecular Weight: 386.398 g/mol	logS: -4.08487	SlogP: 2.7079	Reactive groups: 0

Topological Properties
Globularity: 0.280829	Sterimol/B1: 2.41089	Sterimol/B2: 3.63406	Sterimol/B3: 4.93888
Sterimol/B4: 8.36871	Sterimol/L: 13.2648

Surface and Volume Properties
Accessible surface: 540.834	Positive charged surface: 308.037	Negative charged surface: 232.798	Volume: 313.75
Hydrophobic surface: 367.95	Hydrophilic surface: 172.884

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.