MMsINC Database Search


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MMsINC code: MMs01947006

Type: Neutral
Formula: C₁₈H₂₀FNO₄S

SMILES:

S(=O)(=O)(N1CCc2c(cc(OC)c(OC)c2)C1C)c1ccccc1F

InChI:

InChI=1/C18H20FNO4S/c1-12-14-11-17(24-3)16(23-2)10-13(14)8-9-20(12)25(21,22)18-7-5-4-6-15(18)19/h4-7,10-12H,8-9H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7134 kcal/mol

Physical Properties
Molecular Weight: 365.425 g/mol	logS: -3.97316	SlogP: 3.24637	Reactive groups: 0

Topological Properties
Globularity: 0.0531647	Sterimol/B1: 2.33442	Sterimol/B2: 4.29355	Sterimol/B3: 5.3583
Sterimol/B4: 5.71349	Sterimol/L: 16.6756

Surface and Volume Properties
Accessible surface: 568.371	Positive charged surface: 372.686	Negative charged surface: 195.685	Volume: 323.25
Hydrophobic surface: 480.67	Hydrophilic surface: 87.701

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.