MMsINC Database Search


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MMsINC code: MMs00043205

Type: Neutral
Formula: C₉H₆F₃N₃S

SMILES:

S=C1NN=CN1c1ccccc1C(F)(F)F

InChI:

InChI=1/C9H6F3N3S/c10-9(11,12)6-3-1-2-4-7(6)15-5-13-14-8(15)16/h1-5H,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7005 kcal/mol

Physical Properties
Molecular Weight: 245.228 g/mol	logS: -4.07126	SlogP: 2.6547	Reactive groups: 0

Topological Properties
Globularity: 0.177188	Sterimol/B1: 3.62906	Sterimol/B2: 3.89046	Sterimol/B3: 4.7908
Sterimol/B4: 5.05989	Sterimol/L: 10.9597

Surface and Volume Properties
Accessible surface: 384.598	Positive charged surface: 147.878	Negative charged surface: 236.72	Volume: 189
Hydrophobic surface: 163.807	Hydrophilic surface: 220.791

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.