MMsINC Database Search


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MMsINC code: MMs02599101

Type: Neutral
Formula: C₁₆H₁₉NO₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C16H19NO2S/c1-12(2)14-6-10-16(11-7-14)20(18,19)17-15-8-4-13(3)5-9-15/h4-12,17H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.637 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -5.025	SlogP: 3.91922	Reactive groups: 0

Topological Properties
Globularity: 0.132643	Sterimol/B1: 2.25163	Sterimol/B2: 3.33684	Sterimol/B3: 4.22189
Sterimol/B4: 8.44154	Sterimol/L: 14.4286

Surface and Volume Properties
Accessible surface: 527.069	Positive charged surface: 310.771	Negative charged surface: 216.298	Volume: 282.25
Hydrophobic surface: 406.002	Hydrophilic surface: 121.067

Pharmacophoric Properties
Hydrogen bond donors: 1	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.