MMsINC Database Search


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MMsINC code: MMs02712161

Type: Ionized
Formula: C₁₃H₁₀F₂N₃O₂S₂-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=S)Nc2cc(F)c(F)cc2)cc1

InChI:

InChI=1/C13H11F2N3O2S2/c14-11-6-3-9(7-12(11)15)18-13(21)17-8-1-4-10(5-2-8)22(16,19)20/h1-7H,(H4,16,17,18,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7261 kcal/mol

Physical Properties
Molecular Weight: 342.37 g/mol	logS: -5.30965	SlogP: 2.7453	Reactive groups: 0

Topological Properties
Globularity: 0.0341744	Sterimol/B1: 2.83044	Sterimol/B2: 3.57929	Sterimol/B3: 3.59712
Sterimol/B4: 4.41154	Sterimol/L: 17.7167

Surface and Volume Properties
Accessible surface: 530.38	Positive charged surface: 202.41	Negative charged surface: 327.97	Volume: 271.625
Hydrophobic surface: 341.173	Hydrophilic surface: 189.207

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs02712160
PUBCHEM-ZINC00610004