MMsINC Database Search


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MMsINC code: MMs00420646

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NC(C)c1ccccc1)c1ccccc1CC)C

InChI:

InChI=1/C19H24N2O3S/c1-4-16-10-8-9-13-18(16)21(25(3,23)24)14-19(22)20-15(2)17-11-6-5-7-12-17/h5-13,15H,4,14H2,1-3H3,(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8236 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -4.24181	SlogP: 2.98787	Reactive groups: 0

Topological Properties
Globularity: 0.156648	Sterimol/B1: 2.51531	Sterimol/B2: 4.24225	Sterimol/B3: 6.57806
Sterimol/B4: 6.92224	Sterimol/L: 15.6887

Surface and Volume Properties
Accessible surface: 614.79	Positive charged surface: 347.644	Negative charged surface: 267.146	Volume: 346.25
Hydrophobic surface: 501.198	Hydrophilic surface: 113.592

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.