MMsINC Database Search


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MMsINC code: MMs01028444

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S

SMILES:

S1N(C(C(=O)NCC(C)c2ccccc2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C19H20N2O2S/c1-13(15-8-4-3-5-9-15)12-20-18(22)14(2)21-19(23)16-10-6-7-11-17(16)24-21/h3-11,13-14H,12H2,1-2H3,(H,20,22)/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6362 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -5.2381	SlogP: 3.4579	Reactive groups: 0

Topological Properties
Globularity: 0.0677057	Sterimol/B1: 2.4501	Sterimol/B2: 2.86362	Sterimol/B3: 4.77303
Sterimol/B4: 5.993	Sterimol/L: 18.2932

Surface and Volume Properties
Accessible surface: 607.872	Positive charged surface: 337.437	Negative charged surface: 270.436	Volume: 327.625
Hydrophobic surface: 520.789	Hydrophilic surface: 87.083

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.