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MMsINC code: MMs00910340

Type: Neutral
Formula: C₁₉H₂₆N₂O₃S

SMILES:

s1c(CCC(O)=O)c(nc1NCCCCCC)-c1ccc(OC)cc1

InChI:

InChI=1/C19H26N2O3S/c1-3-4-5-6-13-20-19-21-18(16(25-19)11-12-17(22)23)14-7-9-15(24-2)10-8-14/h7-10H,3-6,11-13H2,1-2H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5845 kcal/mol

Physical Properties
Molecular Weight: 362.494 g/mol	logS: -5.23862	SlogP: 4.82807	Reactive groups: 0

Topological Properties
Globularity: 0.032341	Sterimol/B1: 3.33248	Sterimol/B2: 3.42321	Sterimol/B3: 5.64123
Sterimol/B4: 6.12882	Sterimol/L: 19.2493

Surface and Volume Properties
Accessible surface: 682.445	Positive charged surface: 481.355	Negative charged surface: 201.09	Volume: 357.625
Hydrophobic surface: 514.493	Hydrophilic surface: 167.952

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0

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Ions/Tautomers related molecules

MMs00910341
CHEMDIV-ZINC03218143