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MMsINC code: MMs01313332

Type: Neutral
Formula: C₁₉H₂₆N₂O₂S₂

SMILES:

s1c2cc(OCC)ccc2nc1SCC(=O)NC1CCCCCCC1

InChI:

InChI=1/C19H26N2O2S2/c1-2-23-15-10-11-16-17(12-15)25-19(21-16)24-13-18(22)20-14-8-6-4-3-5-7-9-14/h10-12,14H,2-9,13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.548 kcal/mol

Physical Properties
Molecular Weight: 378.561 g/mol	logS: -6.74487	SlogP: 5.0162	Reactive groups: 0

Topological Properties
Globularity: 0.0258264	Sterimol/B1: 3.41376	Sterimol/B2: 3.75882	Sterimol/B3: 3.94611
Sterimol/B4: 5.63412	Sterimol/L: 21.5639

Surface and Volume Properties
Accessible surface: 668.119	Positive charged surface: 431.355	Negative charged surface: 236.763	Volume: 359.625
Hydrophobic surface: 540.376	Hydrophilic surface: 127.743

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.