MMsINC Database Search


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MMsINC code: MMs02358611

Type: Ionized
Formula: C₈H₁₀F₃N₂O₅S₂-

SMILES:

S(SCC([NH3+])C(=O)[O-])CC(NC(=O)C(F)(F)F)C(=O)[O-]

InChI:

InChI=1/C8H11F3N2O5S2/c9-8(10,11)7(18)13-4(6(16)17)2-20-19-1-3(12)5(14)15/h3-4H,1-2,12H2,(H,13,18)(H,14,15)(H,16,17)/p-1/t3-,4+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8146 kcal/mol

Physical Properties
Molecular Weight: 335.303 g/mol	logS: -3.12133	SlogP: -3.0549	Reactive groups: 1

Topological Properties
Globularity: 0.130038	Sterimol/B1: 2.96775	Sterimol/B2: 4.50709	Sterimol/B3: 4.70277
Sterimol/B4: 5.53367	Sterimol/L: 12.3569

Surface and Volume Properties
Accessible surface: 470.839	Positive charged surface: 188.707	Negative charged surface: 282.132	Volume: 240
Hydrophobic surface: 85.7181	Hydrophilic surface: 385.1209

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02358610
NCID-ZINC01737857