MMsINC Database Search


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MMsINC code: MMs02772170

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S1(=O)(=O)N(c2c3c(ccc2)cccc13)C(C(=O)NC1CCCCC1)C

InChI:

InChI=1/C19H22N2O3S/c1-13(19(22)20-15-9-3-2-4-10-15)21-16-11-5-7-14-8-6-12-17(18(14)16)25(21,23)24/h5-8,11-13,15H,2-4,9-10H2,1H3,(H,20,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1974 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -5.3256	SlogP: 3.1859	Reactive groups: 0

Topological Properties
Globularity: 0.126109	Sterimol/B1: 1.969	Sterimol/B2: 3.66726	Sterimol/B3: 6.1602
Sterimol/B4: 6.82499	Sterimol/L: 16.4538

Surface and Volume Properties
Accessible surface: 584.899	Positive charged surface: 345.246	Negative charged surface: 229.003	Volume: 329.625
Hydrophobic surface: 477.757	Hydrophilic surface: 107.142

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.