MMsINC Database Search


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MMsINC code: MMs00985369

Type: Neutral
Formula: C₁₉H₂₆N₂O₃S

SMILES:

S(=O)(Cc1nc(oc1C)-c1ccccc1C)CC(=O)NCCC(C)C

InChI:

InChI=1/C19H26N2O3S/c1-13(2)9-10-20-18(22)12-25(23)11-17-15(4)24-19(21-17)16-8-6-5-7-14(16)3/h5-8,13H,9-12H2,1-4H3,(H,20,22)/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6155 kcal/mol

Physical Properties
Molecular Weight: 362.494 g/mol	logS: -5.7915	SlogP: 3.63584	Reactive groups: 0

Topological Properties
Globularity: 0.0539356	Sterimol/B1: 2.40001	Sterimol/B2: 4.33081	Sterimol/B3: 5.44606
Sterimol/B4: 6.05619	Sterimol/L: 21.4619

Surface and Volume Properties
Accessible surface: 689.749	Positive charged surface: 456.948	Negative charged surface: 232.801	Volume: 357.5
Hydrophobic surface: 546.892	Hydrophilic surface: 142.857

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.