MMsINC Database Search


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MMsINC code: MMs00979641

Type: Neutral
Formula: C₁₉H₂₃NO₄S₂

SMILES:

s1cccc1CN(C(=O)COc1cc(C)c(cc1)C)C1CCS(=O)(=O)C1

InChI:

InChI=1/C19H23NO4S2/c1-14-5-6-17(10-15(14)2)24-12-19(21)20(11-18-4-3-8-25-18)16-7-9-26(22,23)13-16/h3-6,8,10,16H,7,9,11-13H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5033 kcal/mol

Physical Properties
Molecular Weight: 393.528 g/mol	logS: -4.48603	SlogP: 3.22604	Reactive groups: 0

Topological Properties
Globularity: 0.0663105	Sterimol/B1: 3.25985	Sterimol/B2: 3.92907	Sterimol/B3: 5.76988
Sterimol/B4: 6.72676	Sterimol/L: 16.5748

Surface and Volume Properties
Accessible surface: 633.837	Positive charged surface: 340.954	Negative charged surface: 292.883	Volume: 356.125
Hydrophobic surface: 523.228	Hydrophilic surface: 110.609

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.