MMsINC Database Search


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MMsINC code: MMs03157505

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NC(C)(C)C)c1ccc(NC(=O)CCc2ccccc2)cc1

InChI:

InChI=1/C19H24N2O3S/c1-19(2,3)21-25(23,24)17-12-10-16(11-13-17)20-18(22)14-9-15-7-5-4-6-8-15/h4-8,10-13,21H,9,14H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8321 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -4.11787	SlogP: 3.33467	Reactive groups: 0

Topological Properties
Globularity: 0.0465887	Sterimol/B1: 2.81887	Sterimol/B2: 3.63508	Sterimol/B3: 4.54727
Sterimol/B4: 5.33085	Sterimol/L: 19.9329

Surface and Volume Properties
Accessible surface: 626.053	Positive charged surface: 374.853	Negative charged surface: 251.2	Volume: 347.5
Hydrophobic surface: 466.879	Hydrophilic surface: 159.174

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.