MMsINC Database Search


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MMsINC code: MMs02956374

Type: Neutral
Formula: C₁₉H₃₃NO₂S

SMILES:

S(=O)(=O)(NCCCC)c1c(cc(cc1C(C)C)C(C)C)C(C)C

InChI:

InChI=1/C19H33NO2S/c1-8-9-10-20-23(21,22)19-17(14(4)5)11-16(13(2)3)12-18(19)15(6)7/h11-15,20H,8-10H2,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9026 kcal/mol

Physical Properties
Molecular Weight: 339.544 g/mol	logS: -6.15324	SlogP: 5.1352	Reactive groups: 0

Topological Properties
Globularity: 0.2747	Sterimol/B1: 3.09594	Sterimol/B2: 4.96132	Sterimol/B3: 6.65439
Sterimol/B4: 6.78802	Sterimol/L: 15.4606

Surface and Volume Properties
Accessible surface: 619.229	Positive charged surface: 434.836	Negative charged surface: 184.392	Volume: 357.25
Hydrophobic surface: 432.571	Hydrophilic surface: 186.658

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.