MMsINC Database Search


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MMsINC code: MMs02706970

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1cc(ccc1C)C(=O)NC(C)(C)C

InChI:

InChI=1/C18H22N2O3S/c1-13-10-11-14(17(21)19-18(2,3)4)12-16(13)24(22,23)20-15-8-6-5-7-9-15/h5-12,20H,1-4H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3814 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -4.33495	SlogP: 3.32412	Reactive groups: 0

Topological Properties
Globularity: 0.131407	Sterimol/B1: 2.45386	Sterimol/B2: 3.73676	Sterimol/B3: 5.06672
Sterimol/B4: 8.7103	Sterimol/L: 14.0966

Surface and Volume Properties
Accessible surface: 586.769	Positive charged surface: 337.724	Negative charged surface: 249.045	Volume: 326.875
Hydrophobic surface: 436.052	Hydrophilic surface: 150.717

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.