MMsINC Database Search


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MMsINC code: MMs02244708

Type: Neutral
Formula: C₁₈H₁₇FO₂S

SMILES:

S(=O)(=O)(C1CC1c1ccc(F)cc1)C1CC1c1ccccc1

InChI:

InChI=1/C18H17FO2S/c19-14-8-6-13(7-9-14)16-11-18(16)22(20,21)17-10-15(17)12-4-2-1-3-5-12/h1-9,15-18H,10-11H2/t15-,16-,17+,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0824 kcal/mol

Physical Properties
Molecular Weight: 316.396 g/mol	logS: -4.10577	SlogP: 3.6525	Reactive groups: 0

Topological Properties
Globularity: 0.0737977	Sterimol/B1: 3.14071	Sterimol/B2: 3.55541	Sterimol/B3: 4.54108
Sterimol/B4: 5.14383	Sterimol/L: 17.4506

Surface and Volume Properties
Accessible surface: 562.117	Positive charged surface: 268.205	Negative charged surface: 293.912	Volume: 299.125
Hydrophobic surface: 473.819	Hydrophilic surface: 88.298

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.