MMsINC Database Search


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MMsINC code: MMs02239932

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2c([nH]c3cc(OC)ccc23)C1C)c1ccccc1

InChI:

InChI=1/C19H20N2O3S/c1-13-19-17(16-9-8-14(24-2)12-18(16)20-19)10-11-21(13)25(22,23)15-6-4-3-5-7-15/h3-9,12-13,20H,10-11H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6247 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -4.07062	SlogP: 3.57997	Reactive groups: 0

Topological Properties
Globularity: 0.034183	Sterimol/B1: 2.41586	Sterimol/B2: 3.25778	Sterimol/B3: 3.80235
Sterimol/B4: 6.10028	Sterimol/L: 18.8674

Surface and Volume Properties
Accessible surface: 573.975	Positive charged surface: 354.204	Negative charged surface: 213.808	Volume: 326.5
Hydrophobic surface: 482.734	Hydrophilic surface: 91.241

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.