MMsINC Database Search


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MMsINC code: MMs03469929

Type: Neutral
Formula: C₁₅H₁₁F₃N₄S

SMILES:

S(c1c2c(nc(nc2N)N)ccc1)c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C15H11F3N4S/c16-15(17,18)8-4-6-9(7-5-8)23-11-3-1-2-10-12(11)13(19)22-14(20)21-10/h1-7H,(H4,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9584 kcal/mol

Physical Properties
Molecular Weight: 336.341 g/mol	logS: -6.39099	SlogP: 4.2757	Reactive groups: 0

Topological Properties
Globularity: 0.0548041	Sterimol/B1: 2.42446	Sterimol/B2: 3.55654	Sterimol/B3: 3.79153
Sterimol/B4: 6.88116	Sterimol/L: 16.4134

Surface and Volume Properties
Accessible surface: 518.62	Positive charged surface: 262.976	Negative charged surface: 250.237	Volume: 272.5
Hydrophobic surface: 224.666	Hydrophilic surface: 293.954

Pharmacophoric Properties
Hydrogen bond donors: 2	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.