MMsINC Database Search


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MMsINC code: MMs01322775

Type: Neutral
Formula: C₁₄H₁₂FNO₂S₂

SMILES:

S(=O)(=O)(\N=C(/SC)\c1ccccc1)c1ccc(F)cc1

InChI:

InChI=1/C14H12FNO2S2/c1-19-14(11-5-3-2-4-6-11)16-20(17,18)13-9-7-12(15)8-10-13/h2-10H,1H3/b16-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2309 kcal/mol

Physical Properties
Molecular Weight: 309.385 g/mol	logS: -5.17433	SlogP: 3.3242	Reactive groups: 0

Topological Properties
Globularity: 0.145513	Sterimol/B1: 2.5715	Sterimol/B2: 3.07723	Sterimol/B3: 4.35908
Sterimol/B4: 7.6854	Sterimol/L: 14.3139

Surface and Volume Properties
Accessible surface: 508.273	Positive charged surface: 238.951	Negative charged surface: 269.322	Volume: 264.125
Hydrophobic surface: 431.25	Hydrophilic surface: 77.023

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.