MMsINC Database Search


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MMsINC code: MMs00080944

Type: Neutral
Formula: C₁₀H₁₀FNO₂S

SMILES:

S1CC(NC1c1ccccc1F)C(O)=O

InChI:

InChI=1/C10H10FNO2S/c11-7-4-2-1-3-6(7)9-12-8(5-15-9)10(13)14/h1-4,8-9,12H,5H2,(H,13,14)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3099 kcal/mol

Physical Properties
Molecular Weight: 227.259 g/mol	logS: -2.43765	SlogP: 1.7094	Reactive groups: 0

Topological Properties
Globularity: 0.0558683	Sterimol/B1: 2.50265	Sterimol/B2: 2.77311	Sterimol/B3: 3.40158
Sterimol/B4: 5.5934	Sterimol/L: 13.13

Surface and Volume Properties
Accessible surface: 401.531	Positive charged surface: 218.709	Negative charged surface: 182.823	Volume: 194.25
Hydrophobic surface: 265.85	Hydrophilic surface: 135.681

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00080945
ASINEX-ZINC00135105