MMsINC Database Search


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MMsINC code: MMs00118279

Type: Neutral
Formula: C₁₃H₁₁FN₂O₃S

SMILES:

S(=O)(=O)(NNC(=O)c1ccc(F)cc1)c1ccccc1

InChI:

InChI=1/C13H11FN2O3S/c14-11-8-6-10(7-9-11)13(17)15-16-20(18,19)12-4-2-1-3-5-12/h1-9,16H,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0324 kcal/mol

Physical Properties
Molecular Weight: 294.306 g/mol	logS: -3.85287	SlogP: 1.449	Reactive groups: 0

Topological Properties
Globularity: 0.0506049	Sterimol/B1: 2.43454	Sterimol/B2: 2.87376	Sterimol/B3: 3.97705
Sterimol/B4: 6.75676	Sterimol/L: 14.2412

Surface and Volume Properties
Accessible surface: 490.693	Positive charged surface: 214.413	Negative charged surface: 276.28	Volume: 244.5
Hydrophobic surface: 362.406	Hydrophilic surface: 128.287

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.