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MMsINC code: MMs03831450

Type: Neutral
Formula: C₁₉H₂₆N₂O₃S

SMILES:

S\1\C(=C\c2cc(OC)c(O)cc2)\C(=O)N(CCCC)/C/1=N\CCCC

InChI:

InChI=1/C19H26N2O3S/c1-4-6-10-20-19-21(11-7-5-2)18(23)17(25-19)13-14-8-9-15(22)16(12-14)24-3/h8-9,12-13,22H,4-7,10-11H2,1-3H3/b17-13-,20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.069 kcal/mol

Physical Properties
Molecular Weight: 362.494 g/mol	logS: -4.85627	SlogP: 4.2733	Reactive groups: 0

Topological Properties
Globularity: 0.051224	Sterimol/B1: 2.39843	Sterimol/B2: 3.20417	Sterimol/B3: 4.17054
Sterimol/B4: 7.85151	Sterimol/L: 19.3251

Surface and Volume Properties
Accessible surface: 650.176	Positive charged surface: 445.695	Negative charged surface: 204.481	Volume: 355.375
Hydrophobic surface: 465.007	Hydrophilic surface: 185.169

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.