MMsINC Database Search


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MMsINC code: MMs00212869

Type: Neutral
Formula: C₁₆H₁₇F₃N₄O₂S

SMILES:

S(CC(=O)NN1CCCCC1)c1nc(cc(n1)C(F)(F)F)-c1occc1

InChI:

InChI=1/C16H17F3N4O2S/c17-16(18,19)13-9-11(12-5-4-8-25-12)20-15(21-13)26-10-14(24)22-23-6-2-1-3-7-23/h4-5,8-9H,1-3,6-7,10H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.159 kcal/mol

Physical Properties
Molecular Weight: 386.398 g/mol	logS: -5.78257	SlogP: 3.6761	Reactive groups: 0

Topological Properties
Globularity: 0.0298193	Sterimol/B1: 2.43327	Sterimol/B2: 3.59237	Sterimol/B3: 3.65202
Sterimol/B4: 7.75252	Sterimol/L: 20.0661

Surface and Volume Properties
Accessible surface: 629.37	Positive charged surface: 341.76	Negative charged surface: 287.61	Volume: 323.75
Hydrophobic surface: 410.944	Hydrophilic surface: 218.426

Pharmacophoric Properties
Hydrogen bond donors: 1	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.