MMsINC Database Search


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MMsINC code: MMs00877002

Type: Neutral
Formula: C₁₉H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc2c(oc(C(=O)N3CCCCC3)c2C)cc1

InChI:

InChI=1/C19H26N2O4S/c1-4-21(5-2)26(23,24)15-9-10-17-16(13-15)14(3)18(25-17)19(22)20-11-7-6-8-12-20/h9-10,13H,4-8,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0734 kcal/mol

Physical Properties
Molecular Weight: 378.493 g/mol	logS: -4.50587	SlogP: 3.39782	Reactive groups: 0

Topological Properties
Globularity: 0.044793	Sterimol/B1: 2.38436	Sterimol/B2: 3.08019	Sterimol/B3: 5.38142
Sterimol/B4: 6.17729	Sterimol/L: 18.186

Surface and Volume Properties
Accessible surface: 620.488	Positive charged surface: 423.283	Negative charged surface: 193.739	Volume: 358.375
Hydrophobic surface: 500.36	Hydrophilic surface: 120.128

Pharmacophoric Properties
Hydrogen bond donors: 0	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.