MMsINC Database Search


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MMsINC code: MMs00277321

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S₂

SMILES:

s1c2c(nc1SCC(=O)Nc1ccc(OCCCC)cc1)cccc2

InChI:

InChI=1/C19H20N2O2S2/c1-2-3-12-23-15-10-8-14(9-11-15)20-18(22)13-24-19-21-16-6-4-5-7-17(16)25-19/h4-11H,2-3,12-13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1752 kcal/mol

Physical Properties
Molecular Weight: 372.513 g/mol	logS: -6.78414	SlogP: 5.206	Reactive groups: 0

Topological Properties
Globularity: 0.00763148	Sterimol/B1: 2.61196	Sterimol/B2: 3.04996	Sterimol/B3: 3.91721
Sterimol/B4: 3.93713	Sterimol/L: 24.4916

Surface and Volume Properties
Accessible surface: 670.119	Positive charged surface: 394.378	Negative charged surface: 275.741	Volume: 349.875
Hydrophobic surface: 525.226	Hydrophilic surface: 144.893

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.