MMsINC Database Search


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MMsINC code: MMs00985672

Type: Neutral
Formula: C₁₉H₂₆N₂O₄S

SMILES:

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

InChI:

InChI=1/C19H26N2O4S/c1-13(2)9-10-20-18(22)12-26(23,24)11-17-15(4)25-19(21-17)16-8-6-5-7-14(16)3/h5-8,13H,9-12H2,1-4H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1077 kcal/mol

Physical Properties
Molecular Weight: 378.493 g/mol	logS: -5.64202	SlogP: 3.30194	Reactive groups: 0

Topological Properties
Globularity: 0.0535304	Sterimol/B1: 2.43981	Sterimol/B2: 4.52706	Sterimol/B3: 5.2314
Sterimol/B4: 6.01241	Sterimol/L: 21.4847

Surface and Volume Properties
Accessible surface: 690.853	Positive charged surface: 442.243	Negative charged surface: 248.611	Volume: 362.625
Hydrophobic surface: 537.786	Hydrophilic surface: 153.067

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.