MMsINC Database Search


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MMsINC code: MMs02117958

Type: Neutral
Formula: C₁₁H₁₂F₃N₃S

SMILES:

S=C(\N=C\N(C)C)Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C11H12F3N3S/c1-17(2)7-15-10(18)16-9-5-3-4-8(6-9)11(12,13)14/h3-7H,1-2H3,(H,16,18)/b15-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0081 kcal/mol

Physical Properties
Molecular Weight: 275.298 g/mol	logS: -3.99207	SlogP: 3.3036	Reactive groups: 0

Topological Properties
Globularity: 0.034449	Sterimol/B1: 2.24521	Sterimol/B2: 2.40658	Sterimol/B3: 3.85538
Sterimol/B4: 5.77225	Sterimol/L: 15.3537

Surface and Volume Properties
Accessible surface: 483.159	Positive charged surface: 279.374	Negative charged surface: 203.784	Volume: 232.625
Hydrophobic surface: 282.007	Hydrophilic surface: 201.152

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.