MMsINC Database Search


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MMsINC code: MMs02803361

Type: Ionized
Formula: C₆H₃F₃N₃O₃S-

SMILES:

s1cc(nc1NNC(=O)C(F)(F)F)C(=O)[O-]

InChI:

InChI=1/C6H4F3N3O3S/c7-6(8,9)4(15)11-12-5-10-2(1-16-5)3(13)14/h1H,(H,10,12)(H,11,15)(H,13,14)/p-1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5245 kcal/mol

Physical Properties
Molecular Weight: 254.168 g/mol	logS: -2.22139	SlogP: -0.0681	Reactive groups: 0

Topological Properties
Globularity: 0.0119955	Sterimol/B1: 2.44438	Sterimol/B2: 2.4793	Sterimol/B3: 2.70509
Sterimol/B4: 4.99163	Sterimol/L: 13.5911

Surface and Volume Properties
Accessible surface: 392.464	Positive charged surface: 99.5195	Negative charged surface: 292.945	Volume: 165.875
Hydrophobic surface: 87.1684	Hydrophilic surface: 305.2956

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02803360
PUBCHEM-ZINC01415082