MMsINC Database Search


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MMsINC code: MMs00605813

Type: Neutral
Formula: C₁₁H₁₃FN₂OS

SMILES:

S=C(Nc1ccccc1F)NC(=O)C(C)C

InChI:

InChI=1/C11H13FN2OS/c1-7(2)10(15)14-11(16)13-9-6-4-3-5-8(9)12/h3-7H,1-2H3,(H2,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2337 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -3.75634	SlogP: 2.2947	Reactive groups: 0

Topological Properties
Globularity: 0.0508157	Sterimol/B1: 2.17127	Sterimol/B2: 3.20985	Sterimol/B3: 4.34088
Sterimol/B4: 4.60165	Sterimol/L: 14.6232

Surface and Volume Properties
Accessible surface: 447.386	Positive charged surface: 255.535	Negative charged surface: 191.85	Volume: 218.25
Hydrophobic surface: 306.063	Hydrophilic surface: 141.323

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.