MMsINC Database Search


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MMsINC code: MMs00934168

Type: Neutral
Formula: C₁₉H₂₃NO₄S₂

SMILES:

s1cccc1CN(C(=O)COc1cccc(C)c1C)C1CCS(=O)(=O)C1

InChI:

InChI=1/C19H23NO4S2/c1-14-5-3-7-18(15(14)2)24-12-19(21)20(11-17-6-4-9-25-17)16-8-10-26(22,23)13-16/h3-7,9,16H,8,10-13H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3614 kcal/mol

Physical Properties
Molecular Weight: 393.528 g/mol	logS: -4.17258	SlogP: 3.22604	Reactive groups: 0

Topological Properties
Globularity: 0.0856033	Sterimol/B1: 3.14398	Sterimol/B2: 4.25336	Sterimol/B3: 4.63676
Sterimol/B4: 7.35995	Sterimol/L: 16.1547

Surface and Volume Properties
Accessible surface: 627.149	Positive charged surface: 341.244	Negative charged surface: 285.905	Volume: 357.75
Hydrophobic surface: 527.918	Hydrophilic surface: 99.231

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.