MMsINC Database Search


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MMsINC code: MMs01234010

Type: Neutral
Formula: C₁₆H₁₅F₂NOS

SMILES:

S(C(C(=O)Nc1c(F)cccc1F)C)c1ccc(cc1)C

InChI:

InChI=1/C16H15F2NOS/c1-10-6-8-12(9-7-10)21-11(2)16(20)19-15-13(17)4-3-5-14(15)18/h3-9,11H,1-2H3,(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6539 kcal/mol

Physical Properties
Molecular Weight: 307.364 g/mol	logS: -5.7938	SlogP: 4.39252	Reactive groups: 0

Topological Properties
Globularity: 0.033625	Sterimol/B1: 2.99683	Sterimol/B2: 3.41854	Sterimol/B3: 3.99357
Sterimol/B4: 4.4462	Sterimol/L: 17.7275

Surface and Volume Properties
Accessible surface: 541.172	Positive charged surface: 286.139	Negative charged surface: 255.033	Volume: 278.25
Hydrophobic surface: 459.978	Hydrophilic surface: 81.194

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.