MMsINC Database Search


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MMsINC code: MMs00118262

Type: Neutral
Formula: C₁₄H₁₃FN₂O₃S

SMILES:

S(=O)(=O)(NNC(=O)c1cc(ccc1)C)c1ccc(F)cc1

InChI:

InChI=1/C14H13FN2O3S/c1-10-3-2-4-11(9-10)14(18)16-17-21(19,20)13-7-5-12(15)6-8-13/h2-9,17H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5055 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -4.32679	SlogP: 1.75742	Reactive groups: 0

Topological Properties
Globularity: 0.0406019	Sterimol/B1: 3.10564	Sterimol/B2: 3.69372	Sterimol/B3: 4.57952
Sterimol/B4: 4.79436	Sterimol/L: 15.3106

Surface and Volume Properties
Accessible surface: 519.4	Positive charged surface: 241.85	Negative charged surface: 277.55	Volume: 263.25
Hydrophobic surface: 389.833	Hydrophilic surface: 129.567

Pharmacophoric Properties
Hydrogen bond donors: 2	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.