MMsINC Database Search


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MMsINC code: MMs00831185

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1ccc(cc1C)C)C)c1ccccc1)C

InChI:

InChI=1/C18H22N2O3S/c1-13-10-11-17(14(2)12-13)19-18(21)15(3)20(24(4,22)23)16-8-6-5-7-9-16/h5-12,15H,1-4H3,(H,19,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.372 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -4.25647	SlogP: 3.09664	Reactive groups: 0

Topological Properties
Globularity: 0.170266	Sterimol/B1: 3.31263	Sterimol/B2: 4.49564	Sterimol/B3: 4.9009
Sterimol/B4: 7.1205	Sterimol/L: 14.5241

Surface and Volume Properties
Accessible surface: 581.731	Positive charged surface: 327.687	Negative charged surface: 254.044	Volume: 329.625
Hydrophobic surface: 495.224	Hydrophilic surface: 86.507

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.