MMsINC Database Search


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MMsINC code: MMs00845714

Type: Neutral
Formula: C₁₉H₂₅NO₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(CC)C)c1c(cc(cc1C)C)C

InChI:

InChI=1/C19H25NO2S/c1-6-14(3)17-7-9-18(10-8-17)20-23(21,22)19-15(4)11-13(2)12-16(19)5/h7-12,14,20H,6H2,1-5H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2719 kcal/mol

Physical Properties
Molecular Weight: 331.48 g/mol	logS: -5.86116	SlogP: 4.92616	Reactive groups: 0

Topological Properties
Globularity: 0.166171	Sterimol/B1: 3.12598	Sterimol/B2: 3.90526	Sterimol/B3: 5.90598
Sterimol/B4: 6.84726	Sterimol/L: 14.0464

Surface and Volume Properties
Accessible surface: 577.181	Positive charged surface: 349.905	Negative charged surface: 227.276	Volume: 330.625
Hydrophobic surface: 472.309	Hydrophilic surface: 104.872

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.