MMsINC Database Search


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MMsINC code: MMs02433935

Type: Neutral
Formula: C₁₄H₁₂FNO₂S

SMILES:

S1(=O)(=O)CC(Nc2c1cccc2)c1ccc(F)cc1

InChI:

InChI=1/C14H12FNO2S/c15-11-7-5-10(6-8-11)13-9-19(17,18)14-4-2-1-3-12(14)16-13/h1-8,13,16H,9H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7099 kcal/mol

Physical Properties
Molecular Weight: 277.319 g/mol	logS: -3.53375	SlogP: 2.8617	Reactive groups: 0

Topological Properties
Globularity: 0.0800759	Sterimol/B1: 2.41495	Sterimol/B2: 2.87661	Sterimol/B3: 3.76988
Sterimol/B4: 6.34839	Sterimol/L: 14.4695

Surface and Volume Properties
Accessible surface: 461.823	Positive charged surface: 213.801	Negative charged surface: 248.022	Volume: 236.75
Hydrophobic surface: 384.808	Hydrophilic surface: 77.015

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.