MMsINC Database Search


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MMsINC code: MMs01765812

Type: Neutral
Formula: C₁₈H₁₇F₃N₄OS

SMILES:

S1C(CN=C1N(C(=O)Nc1cc(ccc1)C(F)(F)F)c1ncccc1C)C

InChI:

InChI=1/C18H17F3N4OS/c1-11-5-4-8-22-15(11)25(17-23-10-12(2)27-17)16(26)24-14-7-3-6-13(9-14)18(19,20)21/h3-9,12H,10H2,1-2H3,(H,24,26)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.252 kcal/mol

Physical Properties
Molecular Weight: 394.421 g/mol	logS: -5.42217	SlogP: 5.25012	Reactive groups: 0

Topological Properties
Globularity: 0.10669	Sterimol/B1: 2.10685	Sterimol/B2: 5.33734	Sterimol/B3: 5.97764
Sterimol/B4: 6.99526	Sterimol/L: 16.1638

Surface and Volume Properties
Accessible surface: 614.824	Positive charged surface: 332.658	Negative charged surface: 282.167	Volume: 336.625
Hydrophobic surface: 426.614	Hydrophilic surface: 188.21

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.