MMsINC Database Search


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MMsINC code: MMs01625711

Type: Neutral
Formula: C₁₄H₁₃F₂NO₂S

SMILES:

s1cccc1C(NC(=O)c1ccc(OC(F)F)cc1)C

InChI:

InChI=1/C14H13F2NO2S/c1-9(12-3-2-8-20-12)17-13(18)10-4-6-11(7-5-10)19-14(15)16/h2-9,14H,1H3,(H,17,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0447 kcal/mol

Physical Properties
Molecular Weight: 297.325 g/mol	logS: -3.56704	SlogP: 4.3559	Reactive groups: 0

Topological Properties
Globularity: 0.052852	Sterimol/B1: 2.31324	Sterimol/B2: 2.71607	Sterimol/B3: 4.33224
Sterimol/B4: 6.61594	Sterimol/L: 15.5962

Surface and Volume Properties
Accessible surface: 508.507	Positive charged surface: 238.674	Negative charged surface: 269.833	Volume: 257.25
Hydrophobic surface: 365.368	Hydrophilic surface: 143.139

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.