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MMsINC code: MMs00961168

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(CC(O)=O)c1c2CCCCc2nc2c1ccc(c2)C(=O)NC(C)C

InChI:

InChI=1/C19H22N2O3S/c1-11(2)20-19(24)12-7-8-14-16(9-12)21-15-6-4-3-5-13(15)18(14)25-10-17(22)23/h7-9,11H,3-6,10H2,1-2H3,(H,20,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4218 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.88002	SlogP: 3.42844	Reactive groups: 0

Topological Properties
Globularity: 0.0434356	Sterimol/B1: 2.12153	Sterimol/B2: 4.8823	Sterimol/B3: 5.06908
Sterimol/B4: 7.58563	Sterimol/L: 17.0589

Surface and Volume Properties
Accessible surface: 620.228	Positive charged surface: 399.592	Negative charged surface: 216.008	Volume: 338
Hydrophobic surface: 404.136	Hydrophilic surface: 216.092

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00961169
CHEMDIV-ZINC04885237