MMsINC Database Search


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MMsINC code: MMs01490844

Type: Neutral
Formula: C₁₆H₁₅F₂NO₂S

SMILES:

s1c2CCCCc2cc1C(=O)Nc1ccccc1OC(F)F

InChI:

InChI=1/C16H15F2NO2S/c17-16(18)21-12-7-3-2-6-11(12)19-15(20)14-9-10-5-1-4-8-13(10)22-14/h2-3,6-7,9,16H,1,4-5,8H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8007 kcal/mol

Physical Properties
Molecular Weight: 323.363 g/mol	logS: -4.3846	SlogP: 4.90044	Reactive groups: 0

Topological Properties
Globularity: 0.0242629	Sterimol/B1: 2.52735	Sterimol/B2: 2.60687	Sterimol/B3: 3.46715
Sterimol/B4: 7.36532	Sterimol/L: 16.0349

Surface and Volume Properties
Accessible surface: 536.765	Positive charged surface: 309.796	Negative charged surface: 226.968	Volume: 279.5
Hydrophobic surface: 418.242	Hydrophilic surface: 118.523

Pharmacophoric Properties
Hydrogen bond donors: 1	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.