MMsINC Database Search


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MMsINC code: MMs01073214

Type: Ionized
Formula: C₁₃H₁₁FN₃O₂S₂-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=S)Nc2ccc(F)cc2)cc1

InChI:

InChI=1/C13H12FN3O2S2/c14-9-1-3-10(4-2-9)16-13(20)17-11-5-7-12(8-6-11)21(15,18)19/h1-8H,(H4,15,16,17,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7127 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -5.01467	SlogP: 2.6062	Reactive groups: 0

Topological Properties
Globularity: 0.0338287	Sterimol/B1: 2.50527	Sterimol/B2: 3.54101	Sterimol/B3: 3.92683
Sterimol/B4: 4.43926	Sterimol/L: 17.7169

Surface and Volume Properties
Accessible surface: 527.237	Positive charged surface: 217.219	Negative charged surface: 310.018	Volume: 269.25
Hydrophobic surface: 337.025	Hydrophilic surface: 190.212

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:

MMs01073213
CHEMSTAR-ZINC00143346