MMsINC Database Search


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MMsINC code: MMs02151422

Type: Neutral
Formula: C₁₆H₁₀F₃N₅S

SMILES:

S1c2n(nc(n2)C(F)(F)F)C(C)=C1c1nc(ncc1)-c1ccccc1

InChI:

InChI=1/C16H10F3N5S/c1-9-12(25-15-22-14(16(17,18)19)23-24(9)15)11-7-8-20-13(21-11)10-5-3-2-4-6-10/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.212 kcal/mol

Physical Properties
Molecular Weight: 361.351 g/mol	logS: -6.09565	SlogP: 4.5168	Reactive groups: 0

Topological Properties
Globularity: 0.00731041	Sterimol/B1: 2.44107	Sterimol/B2: 2.75597	Sterimol/B3: 3.77341
Sterimol/B4: 6.93868	Sterimol/L: 17.2212

Surface and Volume Properties
Accessible surface: 548.429	Positive charged surface: 236.805	Negative charged surface: 306.428	Volume: 291.5
Hydrophobic surface: 354.862	Hydrophilic surface: 193.567

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.