MMsINC Database Search


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MMsINC code: MMs01637884

Type: Neutral
Formula: C₂₁H₁₅F₃N₄S

SMILES:

s1cccc1-c1nn(cc1\C=N\Nc1ccccc1C(F)(F)F)-c1ccccc1

InChI:

InChI=1/C21H15F3N4S/c22-21(23,24)17-9-4-5-10-18(17)26-25-13-15-14-28(16-7-2-1-3-8-16)27-20(15)19-11-6-12-29-19/h1-14,26H/b25-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.236 kcal/mol

Physical Properties
Molecular Weight: 412.439 g/mol	logS: -6.2351	SlogP: 6.3771	Reactive groups: 0

Topological Properties
Globularity: 0.00967298	Sterimol/B1: 2.7319	Sterimol/B2: 2.76707	Sterimol/B3: 3.10946
Sterimol/B4: 11.5672	Sterimol/L: 17.0649

Surface and Volume Properties
Accessible surface: 660.118	Positive charged surface: 273.005	Negative charged surface: 387.113	Volume: 359.75
Hydrophobic surface: 507.985	Hydrophilic surface: 152.133

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.