MMsINC Database Search


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MMsINC code: MMs02669091

Type: Neutral
Formula: C₁₈H₂₃NO₃S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)c1cc(ccc1OC)C(C)C

InChI:

InChI=1/C18H23NO3S/c1-13(2)16-10-11-17(22-4)18(12-16)23(20,21)19-14(3)15-8-6-5-7-9-15/h5-14,19H,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0223 kcal/mol

Physical Properties
Molecular Weight: 333.452 g/mol	logS: -4.87271	SlogP: 3.9536	Reactive groups: 0

Topological Properties
Globularity: 0.0920322	Sterimol/B1: 3.36538	Sterimol/B2: 3.92111	Sterimol/B3: 4.11511
Sterimol/B4: 7.48031	Sterimol/L: 16.2063

Surface and Volume Properties
Accessible surface: 581.136	Positive charged surface: 357.72	Negative charged surface: 223.417	Volume: 324.25
Hydrophobic surface: 455.397	Hydrophilic surface: 125.739

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.