MMsINC Database Search


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MMsINC code: MMs02779977

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NC(=O)C)c1ccc(NC(=O)CC(C)c2ccccc2)cc1

InChI:

InChI=1/C18H20N2O4S/c1-13(15-6-4-3-5-7-15)12-18(22)19-16-8-10-17(11-9-16)25(23,24)20-14(2)21/h3-11,13H,12H2,1-2H3,(H,19,22)(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9793 kcal/mol

Physical Properties
Molecular Weight: 360.434 g/mol	logS: -4.24602	SlogP: 2.6437	Reactive groups: 0

Topological Properties
Globularity: 0.0509405	Sterimol/B1: 2.39572	Sterimol/B2: 3.09843	Sterimol/B3: 4.93259
Sterimol/B4: 5.51671	Sterimol/L: 18.9672

Surface and Volume Properties
Accessible surface: 623.6	Positive charged surface: 346.614	Negative charged surface: 276.986	Volume: 330.125
Hydrophobic surface: 459.891	Hydrophilic surface: 163.709

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.