MMsINC Database Search


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MMsINC code: MMs00876308

Type: Neutral
Formula: C₁₉H₂₃NO₂S

SMILES:

S(=O)(=O)(N1c2c(CC1C)cccc2)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C19H23NO2S/c1-14(2)12-16-8-10-18(11-9-16)23(21,22)20-15(3)13-17-6-4-5-7-19(17)20/h4-11,14-15H,12-13H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7142 kcal/mol

Physical Properties
Molecular Weight: 329.464 g/mol	logS: -5.65296	SlogP: 4.02494	Reactive groups: 0

Topological Properties
Globularity: 0.085025	Sterimol/B1: 2.39742	Sterimol/B2: 2.98949	Sterimol/B3: 4.90383
Sterimol/B4: 7.93629	Sterimol/L: 15.8831

Surface and Volume Properties
Accessible surface: 560.719	Positive charged surface: 337.051	Negative charged surface: 223.668	Volume: 323.75
Hydrophobic surface: 453.092	Hydrophilic surface: 107.627

Pharmacophoric Properties
Hydrogen bond donors: 0	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.