MMsINC Database Search


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MMsINC code: MMs01028654

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S

SMILES:

S1N(CCCC(=O)Nc2ccc(cc2C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C19H20N2O2S/c1-13-9-10-16(14(2)12-13)20-18(22)8-5-11-21-19(23)15-6-3-4-7-17(15)24-21/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5022 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -5.42169	SlogP: 4.18524	Reactive groups: 0

Topological Properties
Globularity: 0.0374189	Sterimol/B1: 2.31736	Sterimol/B2: 3.83675	Sterimol/B3: 4.12683
Sterimol/B4: 6.59003	Sterimol/L: 19.4647

Surface and Volume Properties
Accessible surface: 627.583	Positive charged surface: 367.424	Negative charged surface: 260.16	Volume: 328.875
Hydrophobic surface: 558.292	Hydrophilic surface: 69.291

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.