MMsINC Database Search


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MMsINC code: MMs01578006

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S₂

SMILES:

s1c2c(nc1SCC(=O)N(Cc1ccc(OCC)cc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7389 kcal/mol

Physical Properties
Molecular Weight: 372.513 g/mol	logS: -5.9052	SlogP: 4.7121	Reactive groups: 0

Topological Properties
Globularity: 0.0644373	Sterimol/B1: 2.37102	Sterimol/B2: 3.80993	Sterimol/B3: 4.33233
Sterimol/B4: 7.87064	Sterimol/L: 20.2522

Surface and Volume Properties
Accessible surface: 648.774	Positive charged surface: 390.77	Negative charged surface: 258.004	Volume: 349.125
Hydrophobic surface: 515.708	Hydrophilic surface: 133.066

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.