MMsINC Database Search


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MMsINC code: MMs02555393

Type: Neutral
Formula: C₁₉H₂₅NO₂S

SMILES:

S(=O)(=O)(N(CC)c1cc(ccc1)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C19H25NO2S/c1-6-20(17-9-7-8-15(2)14-17)23(21,22)18-12-10-16(11-13-18)19(3,4)5/h7-14H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2776 kcal/mol

Physical Properties
Molecular Weight: 331.48 g/mol	logS: -5.94301	SlogP: 4.50772	Reactive groups: 0

Topological Properties
Globularity: 0.104394	Sterimol/B1: 2.16591	Sterimol/B2: 2.6593	Sterimol/B3: 6.1069
Sterimol/B4: 7.72787	Sterimol/L: 15.2981

Surface and Volume Properties
Accessible surface: 571.134	Positive charged surface: 341.455	Negative charged surface: 229.679	Volume: 334.5
Hydrophobic surface: 443.262	Hydrophilic surface: 127.872

Pharmacophoric Properties
Hydrogen bond donors: 0	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.